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Compound Detail

CHEMBL3655081

ABROCITINIB
💊 Approved Drug
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💊 Approved Drug
CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3655081
Name ABROCITINIB
Phase Approved
Structure Type MOL
InChI Key IUEWXNHSKRWHDY-PHIMTYICSA-N
Therapeutic ✓ Yes

Known Names

Abrocitinib Cibinqo Pf-04965842
11
Targets
36
Activities
1
Assay Types
7
PK Parameters
20
Publications
3
Known Names
10
Indications
1
Mechanisms

Molecular Properties

323.4
MW (Da)
1.25
ALogP
5
HBA
2
HBD
91.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2021
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Oral

Flags

Black Box Warning
USAN Stem -tinib
USAN Year 2018

Extended Properties

Molecular Formula C14H21N5O2S
MW 323.42
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.27

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Tyrosine-protein kinase JAK1 inhibitor INHIBITOR Tyrosine-protein kinase JAK1 ✓ ✓

Indications

Dermatitis, Atopic Eczema Diabetes Mellitus, Type 1 Granuloma Annulare Psoriasis Sarcoidosis Food Hypersensitivity Kidney Diseases Liver Diseases Stevens-Johnson Syndrome

ATC Classification

D11AH08
abrocitinib
Level 1: DERMATOLOGICALS
Level 2: OTHER DERMATOLOGICAL PREPARATIONS

Drug Warnings

Black Box Warning
carcinogenicity
Country: United States
Black Box Warning
infectious disease
Country: United States
Black Box Warning
musculoskeletal toxicity
Country: United States
Black Box Warning
cardiotoxicity
Country: United States

Activity Summary

IC50 36 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.29 7.555 5.1 8
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.44 6.1463 36.0 8
JAK3/JAK1
CHEMBL3038491
 IC50 7.33 6.64 47.0 4
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.8 6.215 160.0 4
JAK2/JAK1
CHEMBL3038492
 IC50 6.79 6.68 163.0 2
JAK1/JAK2/TYK2
CHEMBL3301390
 IC50 6.79 6.79 163.0 1
JAK1/TYK2
CHEMBL3301391
 IC50 6.72 6.29 189.0 3
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.32 5.8967 480.0 3
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.92 5.92 1200.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.22 5.22 6000.0 1
JAK2/TYK2
CHEMBL3301392
 IC50 4.86 4.86 13673.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 9.0 mL.min-1.g-1 Homo sapiens
CL 26.6 mL.min-1.kg-1 Rattus norvegicus
CL 8.0 mL.min-1.kg-1 Homo sapiens
CL 25.0 mL.min-1.g-1 Homo sapiens
F 95.6 % Rattus norvegicus
T1/2 1.1 hr Rattus norvegicus
Tmax 0.25 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 5.1 nM 8.29 Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 res... 32462873
Tyrosine-protein kinase JAK1 IC50 = 20.0 nM 7.7 Inhibition of JAK1 JH1 domain (unknown origin) using FITC-Ahx-KKSRGDYMTMQIG-NH2 ... 36657024
Tyrosine-protein kinase JAK1 IC50 = 29.0 nM 7.54 Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in p... 29298069
Tyrosine-protein kinase JAK1 IC50 = 29.0 nM 7.54 Inhibition of JAK 1 (unknown origin) 33539089
Tyrosine-protein kinase JAK1 IC50 = 29.0 nM 7.54 Inhibition of JAK1 (unknown origin) 39137454
Tyrosine-protein kinase JAK1 IC50 = 29.0 nM 7.54 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK1 IC50 = 29.0 nM 7.54 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Tyrosine-protein kinase JAK2 IC50 = 36.0 nM 7.44 Inhibition of N-terminal His-tagged human JAK2 catalytic domain incubated for 20... 32462873
JAK3/JAK1 IC50 = 47.0 nM 7.33 Inhibition of JAK1/JAK3 in human M07E cells assessed as reduction of IL-15 stimu... 36657024
JAK3/JAK1 IC50 = 90.0 nM 7.05 Inhibition of JAK1/JAK3 in human blood assessed as reduction of IL-2 stimulated ... 36657024
Non-receptor tyrosine-protein kinase TYK2 IC50 = 160.0 nM 6.8 Inhibition of N-terminal GST-tagged human TYK2 catalytic domain (871 to 1187 res... 32462873
JAK2/JAK1 IC50 = 163.0 nM 6.79 Inhibition of JAK2/JAK1 in human whole blood assessed as reduction in IFNgamma i... 29298069
JAK1/JAK2/TYK2 IC50 = 163.0 nM 6.79 Inhibition of JAK1/JAK2/TYK2 in CD14+ human whole blood assessed as reduction in... 29298069
Tyrosine-protein kinase JAK1 IC50 = 180.0 nM 6.75 Inhibition of JAK1 in human STAT6-bla-RA1 cells assessed as reduction in IL4-ind... 32462873
JAK1/TYK2 IC50 = 189.0 nM 6.72 Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha i... 29298069
JAK2/JAK1 IC50 = 271.0 nM 6.57 Inhibition of JAK2/JAK1 in human whole blood assessed as reduction in IL-27 indu... 29298069
JAK1/TYK2 IC50 = 284.0 nM 6.55 Inhibition of JAK1/TYK2 in human M07E cells assessed as reduction of IFN alpha s... 36657024
Tyrosine-protein kinase JAK2 IC50 = 412.0 nM 6.38 Inhibition of JAK2 JH1 domain (unknown origin) using Carboxyfluorescein-Ahx-GGEE... 36657024
Tyrosine-protein kinase JAK3 IC50 = 480.0 nM 6.32 Inhibition of N-terminal His-tagged human JAK3 catalytic domain incubated for 20... 32462873
JAK3/JAK1 IC50 = 511.0 nM 6.29 Inhibition of JAK1/JAK3 in human whole blood assessed as reduction in IL-21 indu... 29298069

Literature References

PubMed DOI Target Context # Activities
29298069 10.1021/acs.jmedchem.7b01598 Rattus norvegicus 19
- 10.6019/CHEMBL5303304 U2OS 6
- 10.6019/CHEMBL5303304 HEK-293T 4
- 10.6019/CHEMBL5303304 Fibroblast 4
29298069 10.1021/acs.jmedchem.7b01598 Unchecked 3
29298069 10.1021/acs.jmedchem.7b01598 Tyrosine-protein kinase JAK3 3
29298069 10.1021/acs.jmedchem.7b01598 Vascular endothelial growth factor receptor 2 2
32462873 10.1021/acs.jmedchem.0c00359 No relevant target 2
32462873 10.1021/acs.jmedchem.0c00359 Unchecked 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
32462873 10.1021/acs.jmedchem.0c00359 Tyrosine-protein kinase JAK2 2
32462873 10.1021/acs.jmedchem.0c00359 Tyrosine-protein kinase JAK1 2
29298069 10.1021/acs.jmedchem.7b01598 JAK2/TYK2 2
29298069 10.1021/acs.jmedchem.7b01598 JAK3/JAK1 2
29298069 10.1021/acs.jmedchem.7b01598 JAK2/JAK1 2
29298069 10.1021/acs.jmedchem.7b01598 No relevant target 2
36657024 10.1021/acs.jmedchem.2c01977 JAK3/JAK1 2
29298069 10.1021/acs.jmedchem.7b01598 JAK1/TYK2 2
29298069 10.1021/acs.jmedchem.7b01598 Tyrosine-protein kinase JAK2 2
39137454 10.1016/j.ejmech.2024.116759 Tyrosine-protein kinase JAK2 1

Data from ChEMBL 36 via Core Engine