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Compound Detail

CHEMBL4596392

CRAVACITINIB
💊 Approved Drug
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💊 Approved Drug
CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4596392
Name CRAVACITINIB
Phase Approved
Structure Type MOL
InChI Key BZZKEPGENYLQSC-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Cravacitinib
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
1
Publications
1
Known Names

Molecular Properties

422.4
MW (Da)
1.73
ALogP
9
HBA
3
HBD
135.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2022
Availability Prescription
Chirality Achiral

Routes of Administration

Oral

Flags

First in Class
USAN Stem deu-; -tinib
USAN Year 2020

Extended Properties

Molecular Formula C20H22N8O3
MW 422.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.33

Activity Summary

IC50 10 meas. best 8.26
EC50 2 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 EC50 8.29 8.24 5.1 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.26 7.194 5.5 5
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.08 5.708 840.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Non-receptor tyrosine-protein kinase TYK2 EC50 = 5.13 nM 8.29 Probe Displacement Assay: The probe displacement assay is conducted as follows: ... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 5.5 nM 8.26 TYK2 Pseudokinase Domain Binding Assay: A binding buffer contains 20 mM Hepes pH... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 5.6 nM 8.25 TYK2 Pseudokinase Domain Binding Assay: A binding buffer contains 20 mM Hepes pH... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 5.7 nM 8.24 TYK2 Pseudokinase Domain Binding Assay: A binding buffer contains 20 mM Hepes pH... -
Non-receptor tyrosine-protein kinase TYK2 EC50 = 6.53 nM 8.19 Probe Displacement Assay: The probe displacement assay is conducted as follows: ... -
Tyrosine-protein kinase JAK2 IC50 = 840.0 nM 6.08 JAK2 Kinase Domain Enzymatic Activity Assay: A reaction buffer containing the fo... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 2100.0 nM 5.68 TYK2 Kinase Domain Enzymatic Activity Assay: A reaction buffer containing the fo... -
Tyrosine-protein kinase JAK2 IC50 = 2200.0 nM 5.66 JAK2 Kinase Domain Enzymatic Activity Assay: A reaction buffer containing the fo... -
Tyrosine-protein kinase JAK2 IC50 = 2300.0 nM 5.64 JAK2 Kinase Domain Enzymatic Activity Assay: A reaction buffer containing the fo... -
Tyrosine-protein kinase JAK2 IC50 = 2300.0 nM 5.64 JAK2 Kinase Domain Enzymatic Activity Assay: A reaction buffer containing the fo... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 2900.0 nM 5.54 TYK2 Kinase Domain Enzymatic Activity Assay: A reaction buffer containing the fo... -
Tyrosine-protein kinase JAK2 IC50 = 3000.0 nM 5.52 JAK2 Kinase Domain Enzymatic Activity Assay: A reaction buffer containing the fo... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4651402 SARS-CoV-2 2

Data from ChEMBL 36 via Core Engine