Delgocitinib (CED0010911)

Record Information

Version

1.0

Creation Date

2026-04-14 20:37:17 UTC

Update Date

2026-08-19 16:04:14 UTC

SynCED ID

CED0010911

Secondary Accession Numbers

CHEM133595

Identification

Common Name

Delgocitinib

Class

Small Molecule

Description

Delgocitinib is an organic compound with the formula C16H18N6O and an average molecular weight of 310.36 g/mol. Delgocitinib belongs to the pyrrolo[2,3-d]pyrimidines, a subclass of pyrrolopyrimidines within the organic compounds. This compound acts as an inhibitor of four protein targets: Tyrosine-protein kinase JAK1, Tyrosine-protein kinase JAK2, Tyrosine-protein kinase JAK3, and Non-receptor tyrosine-protein kinase TYK2. In terms of recorded sources, delgocitinib is found in healthcare, pharmaceuticals, and veterinary products, specifically within dermatological preparations. The recorded route of exposure for this substance is topical.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₁₈N₆O

Average Molecular Mass

310.361 g/mol

Monoisotopic Mass

310.154 g/mol

CAS Registry Number

1263774-59-9

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C[C@H]1CN(C(=O)CC#N)[C@]11CCN(C1)C1=C2C=CNC2=NC=N1

InChI Identifier

InChI=1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/t11-,16-/m0/s1

InChI Key

LOWWYYZBZNSPDT-ZBEGNZNMSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor (PMC7609673 )?

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
267.0 Log mg/kg [150:470]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference
atopic dermatitis	Not Available	Not Available	Not Available	PMC9146299

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000315	Dermatological preparations?Dermatological preparations encompass a wide range of topical products, including creams, ointments, gels, and lotions, designed for the treatment of skin conditions.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Tyrosine-protein kinase JAK3	P52333	Humans	Predicted (SEA)	Prediction Confidence Score 0.651 Applicability Domain 1.0 Statistical Significance 5.50e-04 Supporting Reference Compounds 961 E-value 4.28171
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	Prediction Confidence Score 0.651 Applicability Domain 1.0 Statistical Significance 0.001 Supporting Reference Compounds 1130 E-value 7.94062
Click to view 3D structure	Tyrosine-protein kinase JAK2	O60674	Humans	Predicted (SEA)	Prediction Confidence Score 0.62 Applicability Domain 1.0 Statistical Significance 7.10e-04 Supporting Reference Compounds 1022 E-value 5.52729
Click to view 3D structure	Tyrosine-protein kinase JAK1	P23458	Humans	Predicted (SEA)	Prediction Confidence Score 0.558 Applicability Domain 1.0 Statistical Significance 8.50e-04 Supporting Reference Compounds 368 E-value 6.61718
Click to view 3D structure	Non-receptor tyrosine-protein kinase TYK2	P29597	Humans	Predicted (SEA)	Prediction Confidence Score 0.548 Applicability Domain 1.0 Statistical Significance 0.0012 Supporting Reference Compounds 657 E-value 9.49761
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	Prediction Confidence Score 0.446 Applicability Domain 0.48 Statistical Significance 0.0068 Supporting Reference Compounds 797 E-value 52.9375
Click to view 3D structure	Rho-associated protein kinase 2	O75116	Humans	Predicted (SEA)	Prediction Confidence Score 0.445 Applicability Domain 0.48 Statistical Significance 0.0071 Supporting Reference Compounds 811 E-value 54.9616
Click to view 3D structure	RAC-beta serine/threonine-protein kinase	P31751	Humans	Predicted (SEA)	Prediction Confidence Score 0.444 Applicability Domain 0.48 Statistical Significance 0.0052 Supporting Reference Compounds 631 E-value 40.793
Click to view 3D structure	RAC-gamma serine/threonine-protein kinase	Q9Y243	Humans	Predicted (SEA)	Prediction Confidence Score 0.444 Applicability Domain 0.48 Statistical Significance 0.005 Supporting Reference Compounds 620 E-value 38.6132
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.438 Applicability Domain 0.48 Statistical Significance 0.0115 Supporting Reference Compounds 1157 E-value 89.838
Click to view 3D structure	Serine/threonine-protein kinase 3	Q13188	Humans	Predicted (SEA)	Prediction Confidence Score 0.433 Applicability Domain 0.48 Statistical Significance 0.0067 Supporting Reference Compounds 641 E-value 52.4704
Click to view 3D structure	Tyrosine-protein kinase ABL1	P00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.432 Applicability Domain 0.48 Statistical Significance 0.014 Supporting Reference Compounds 927 E-value 109.067
Click to view 3D structure	Calcium/calmodulin-dependent protein kinase type II subunit alpha	Q9UQM7	Humans	Predicted (SEA)	Prediction Confidence Score 0.432 Applicability Domain 0.48 Statistical Significance 0.0024 Supporting Reference Compounds 271 E-value 19.0731
Click to view 3D structure	Ribosomal protein S6 kinase beta-1	P23443	Humans	Predicted (SEA)	Prediction Confidence Score 0.422 Applicability Domain 0.48 Statistical Significance 0.0079 Supporting Reference Compounds 590 E-value 61.423
Click to view 3D structure	Tyrosine-protein kinase BTK	Q06187	Humans	Predicted (SEA)	Prediction Confidence Score 0.422 Applicability Domain 0.48 Statistical Significance 0.0184 Supporting Reference Compounds 798 E-value 143.009
Click to view 3D structure	Signal transducer and activator of transcription 3	P40763	Humans	Predicted (SEA)	Prediction Confidence Score 0.421 Applicability Domain 1.0 Statistical Significance 1.40e-04 Supporting Reference Compounds 93 E-value 1.08989
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase receptor Ret	P07949	Humans	Predicted (SEA)	Prediction Confidence Score 0.418 Applicability Domain 0.48 Statistical Significance 0.0159 Supporting Reference Compounds 764 E-value 124.17
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	Prediction Confidence Score 0.418 Applicability Domain 0.48 Statistical Significance 0.0097 Supporting Reference Compounds 834 E-value 75.5137
Click to view 3D structure	Serine/threonine-protein kinase N2	Q16513	Humans	Predicted (SEA)	Prediction Confidence Score 0.418 Applicability Domain 0.48 Statistical Significance 0.007 Supporting Reference Compounds 567 E-value 54.3388
Click to view 3D structure	Focal adhesion kinase 1	Q05397	Humans	Predicted (SEA)	Prediction Confidence Score 0.414 Applicability Domain 0.48 Statistical Significance 0.0114 Supporting Reference Compounds 615 E-value 88.7481
Click to view 3D structure	High affinity nerve growth factor receptor	P04629	Humans	Predicted (SEA)	Prediction Confidence Score 0.414 Applicability Domain 0.48 Statistical Significance 0.0145 Supporting Reference Compounds 869 E-value 112.57
Click to view 3D structure	Dual specificity mitogen-activated protein kinase kinase 1	Q02750	Humans	Predicted (SEA)	Prediction Confidence Score 0.414 Applicability Domain 0.48 Statistical Significance 0.0066 Supporting Reference Compounds 391 E-value 51.2248
Click to view 3D structure	Insulin-like growth factor 1 receptor	P08069	Humans	Predicted (SEA)	Prediction Confidence Score 0.414 Applicability Domain 0.48 Statistical Significance 0.0154 Supporting Reference Compounds 785 E-value 119.81
Click to view 3D structure	Tyrosine-protein kinase Fyn	P06241	Humans	Predicted (SEA)	Prediction Confidence Score 0.411 Applicability Domain 0.48 Statistical Significance 0.0143 Supporting Reference Compounds 707 E-value 111.636
Click to view 3D structure	Calcium/calmodulin-dependent protein kinase type 1D	Q8IU85	Humans	Predicted (SEA)	Prediction Confidence Score 0.411 Applicability Domain 0.48 Statistical Significance 0.0038 Supporting Reference Compounds 235 E-value 29.972