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Compound Detail

CHEMBL4297507

DELGOCITINIB
🧪 Phase III
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🧪 Phase III
C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4297507
Name DELGOCITINIB
Phase Phase III
Structure Type MOL
InChI Key LOWWYYZBZNSPDT-ZBEGNZNMSA-N

Known Names

Delgocitinib JTE-052 JTE-052A LEO 124249 LEO 124249A LEO-124249 LEO-124249A
12
Targets
38
Activities
1
Assay Types
15
PK Parameters
20
Publications
7
Known Names
5
Indications
1
Mechanisms

Molecular Properties

310.4
MW (Da)
1.30
ALogP
5
HBA
1
HBD
88.9
PSA (Ų)
0.90
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -tinib
USAN Year 2017

Extended Properties

Molecular Formula C16H18N6O
MW 310.36
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.80

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Janus Kinase (JAK) inhibitor INHIBITOR Janus Kinase (JAK) ✓ ✓

Indications

Eczema Alopecia Areata Dermatitis, Atopic Lupus Erythematosus, Discoid Psoriasis

ATC Classification

D11AH11
delgocitinib
Level 1: DERMATOLOGICALS
Level 2: OTHER DERMATOLOGICAL PREPARATIONS

Activity Summary

IC50 38 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.59 8.0517 2.6 6
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.55 8.45 2.8 5
JAK3/JAK1
CHEMBL3038491
 IC50 8.05 7.6225 9.0 4
Unchecked
CHEMBL612545
 IC50 8.05 8.05 8.9 1
T-cell
CHEMBL614309
 IC50 8.05 8.05 8.9 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.89 7.71 13.0 5
JAK1/TYK2
CHEMBL3301391
 IC50 7.75 7.5033 18.0 3
Signal transducer and activator of transcription 3
CHEMBL4026
 IC50 7.75 7.246 18.0 5
JAK2/JAK1
CHEMBL3038492
 IC50 7.6 7.54 25.0 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.24 7.1375 58.0 4
JAK2/TYK2
CHEMBL3301392
 IC50 7.08 7.08 84.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 5.24 5.24 5800.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 4.833 mL.min-1.kg-1 Macaca mulatta
CL 35.0 mL.min-1.kg-1 Rattus norvegicus
CL 6.167 mL.min-1.kg-1 Canis lupus familiaris
CL 25.0 mL.min-1.g-1 Homo sapiens
CL 25.0 mL.min-1.g-1 Homo sapiens
Cmax 8.055 nM Rattus norvegicus
Cmax 6.122 nM Canis lupus familiaris
F 78.0 % Rattus norvegicus
F 124.0 % Canis lupus familiaris
MRT 1.0 hr Rattus norvegicus
MRT 3.2 hr Canis lupus familiaris
T1/2 1.7 hr Rattus norvegicus
T1/2 2.3 hr Canis lupus familiaris
Tmax 1.5 hr Rattus norvegicus
Tmax 0.9 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 2.6 nM 8.59 Inhibition of JAK 2 (unknown origin) 33539089
Tyrosine-protein kinase JAK2 IC50 = 2.6 nM 8.59 Inhibition of N-terminal GST-fused human JAK2 (880 to end residues) expressed in... 32511913
Tyrosine-protein kinase JAK2 IC50 = 2.6 nM 8.59 Inhibition of human recombinant JAK2 by TR-FRET assay 37793326
Tyrosine-protein kinase JAK2 IC50 = 2.6 nM 8.59 Inhibition of recombinant human JAK2 (808 to end residues) in the presence of [g... 32120325
Tyrosine-protein kinase JAK1 IC50 = 2.8 nM 8.55 Inhibition of N-terminal GST-fused human JAK1 (850 to 1154 residues) expressed i... 32511913
Tyrosine-protein kinase JAK1 IC50 = 2.8 nM 8.55 Inhibition of JAK 1 (unknown origin) 33539089
Tyrosine-protein kinase JAK1 IC50 = 2.8 nM 8.55 Inhibition of recombinant human JAK1 (850 to end residues) in the presence of [g... 32120325
Tyrosine-protein kinase JAK1 IC50 = 2.8 nM 8.55 Inhibition of human recombinant JAK1 by TR-FRET assay 37793326
JAK3/JAK1 IC50 = 9.0 nM 8.05 Inhibition of JAK1/JAK3 in human M07E cells assessed as reduction of IL-15 stimu... 36657024
Tyrosine-protein kinase JAK1 IC50 = 9.0 nM 8.05 Inhibition of JAK1 JH1 domain (unknown origin) using FITC-Ahx-KKSRGDYMTMQIG-NH2 ... 36657024
Unchecked IC50 = 8.9 nM 8.05 Inhibition of IL-2 induced human T cell proliferation preincubated with compound... 32120325
T-cell IC50 = 8.9 nM 8.05 Inhibition of IL2-induced human T cell proliferation preincubated for 30 mins fo... 32511913
Tyrosine-protein kinase JAK3 IC50 = 13.0 nM 7.89 Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected... 32511913
Tyrosine-protein kinase JAK3 IC50 = 13.0 nM 7.89 Inhibition of JAK 3 (unknown origin) 33539089
Tyrosine-protein kinase JAK3 IC50 = 13.0 nM 7.89 Inhibition of recombinant human JAK3 (781 to end residues) in the presence of [g... 32120325
Tyrosine-protein kinase JAK3 IC50 = 13.0 nM 7.89 Inhibition of human recombinant JAK3 by TR-FRET assay 37793326
JAK1/TYK2 IC50 = 18.0 nM 7.75 Inhibition of JAK1/Tyk2 in human PBMC assessed as reduction in INFalpha-induced ... 32511913
Signal transducer and activator of transcription 3 IC50 = 18.0 nM 7.75 Inhibition of IFN-alpha induced STAT3 phosphorylation in human PBMC preincubated... 32120325
JAK2/JAK1 IC50 = 25.0 nM 7.6 Inhibition of JAK1/JAK2 in human A549 assessed as reduction in IL31-induced Stat... 32511913
JAK3/JAK1 IC50 = 30.0 nM 7.52 Inhibition of JAK1/JAK3 in human blood assessed as reduction of IL-2 stimulated ... 37312861

Literature References

PubMed DOI Target Context # Activities
32511913 10.1021/acs.jmedchem.0c00450 ADMET 29
32120325 10.1016/j.ejmech.2020.112155 Signal transducer and activator of transcription 3 5
32511913 10.1021/acs.jmedchem.0c00450 Rattus norvegicus 5
32511913 10.1021/acs.jmedchem.0c00450 No relevant target 4
36657024 10.1021/acs.jmedchem.2c01977 JAK3/JAK1 2
32511913 10.1021/acs.jmedchem.0c00450 Tyrosine-protein kinase JAK2 2
32511913 10.1021/acs.jmedchem.0c00450 JAK2/JAK1 2
32511913 10.1021/acs.jmedchem.0c00450 Unchecked 1
32120325 10.1016/j.ejmech.2020.112155 Tyrosine-protein kinase JAK2 1
32120325 10.1016/j.ejmech.2020.112155 Tyrosine-protein kinase JAK1 1
37793326 10.1016/j.ejmech.2023.115848 Non-receptor tyrosine-protein kinase TYK2 1
33539089 10.1021/acs.jmedchem.0c01467 Tyrosine-protein kinase JAK3 1
33539089 10.1021/acs.jmedchem.0c01467 Tyrosine-protein kinase JAK2 1
32511913 10.1021/acs.jmedchem.0c00450 Tyrosine-protein kinase Lck 1
32511913 10.1021/acs.jmedchem.0c00450 Tyrosine-protein kinase JAK3 1
32511913 10.1021/acs.jmedchem.0c00450 JAK1/TYK2 1
32511913 10.1021/acs.jmedchem.0c00450 JAK2/TYK2 1
32511913 10.1021/acs.jmedchem.0c00450 JAK3/JAK1 1
32511913 10.1021/acs.jmedchem.0c00450 Non-receptor tyrosine-protein kinase TYK2 1
32511913 10.1021/acs.jmedchem.0c00450 Tyrosine-protein kinase JAK1 1

Data from ChEMBL 36 via Core Engine