Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5899583

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cncc2ccc(NC(=O)[C@@H]3CC3c3ccc(S(=O)(=O)Nc4cnccn4)cc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5899583
Phase Preclinical
Structure Type MOL
InChI Key MQYWUAVOLVOSFD-FOIFJWKZSA-N
7
Targets
21
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
3.88
ALogP
6
HBA
2
HBD
113.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21N5O3S
MW 459.53
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.36

Activity Summary

IC50 21 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.52 8.52 3.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.4 7.6767 4.0 3
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.85 7.85 14.0 3
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.82 7.82 15.0 3
Rho-associated protein kinase 2
CHEMBL2973
 IC50 7.13 7.13 74.0 3
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 6.98 6.98 105.0 3
Rho-associated protein kinase 1
CHEMBL3231
 IC50 6.66 6.66 220.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 3.0 nM 8.52 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 4.0 nM 8.4 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK3 IC50 = 14.0 nM 7.85 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK3 IC50 = 14.0 nM 7.85 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK3 IC50 = 14.0 nM 7.85 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK1 IC50 = 15.0 nM 7.82 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK1 IC50 = 15.0 nM 7.82 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK1 IC50 = 15.0 nM 7.82 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 34.0 nM 7.47 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 69.0 nM 7.16 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Rho-associated protein kinase 2 IC50 = 74.0 nM 7.13 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Rho-associated protein kinase 2 IC50 = 74.0 nM 7.13 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Rho-associated protein kinase 2 IC50 = 74.0 nM 7.13 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 105.0 nM 6.98 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 105.0 nM 6.98 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 105.0 nM 6.98 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Rho-associated protein kinase 1 IC50 = 220.0 nM 6.66 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Rho-associated protein kinase 1 IC50 = 220.0 nM 6.66 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Rho-associated protein kinase 1 IC50 = 220.0 nM 6.66 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -

Data from ChEMBL 36 via Core Engine