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Compound Detail

CHEMBL5989194

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O=C(Nc1ccc2cncc(Cl)c2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5989194
Phase Preclinical
Structure Type MOL
InChI Key BSPKIJMBEIELMN-VGAJERRHSA-N
7
Targets
26
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

496.9
MW (Da)
4.97
ALogP
5
HBA
2
HBD
101.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18ClFN4O3S
MW 496.95
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.68

Activity Summary

IC50 26 meas. best 9.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 9.36 9.1867 0.4 3
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 9.0 8.775 1.0 4
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.54 8.375 2.9 4
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.15 8.0733 7.0 3
Rho-associated protein kinase 2
CHEMBL2973
 IC50 7.6 7.3375 25.0 4
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 7.16 7.085 70.0 4
Rho-associated protein kinase 1
CHEMBL3231
 IC50 7.13 6.89 74.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 0.44 nM 9.36 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK1 IC50 = 0.8 nM 9.1 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK1 IC50 = 0.8 nM 9.1 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK2 IC50 = 1.0 nM 9.0 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK2 IC50 = 2.0 nM 8.7 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK2 IC50 = 2.0 nM 8.7 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK2 IC50 = 2.0 nM 8.7 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK3 IC50 = 2.9 nM 8.54 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK3 IC50 = 4.8 nM 8.32 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK3 IC50 = 4.8 nM 8.32 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK3 IC50 = 4.8 nM 8.32 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 7.0 nM 8.15 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 7.0 nM 8.15 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 12.0 nM 7.92 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Rho-associated protein kinase 2 IC50 = 25.0 nM 7.6 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Rho-associated protein kinase 2 IC50 = 56.0 nM 7.25 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Rho-associated protein kinase 2 IC50 = 56.0 nM 7.25 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Rho-associated protein kinase 2 IC50 = 56.0 nM 7.25 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 70.0 nM 7.16 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Rho-associated protein kinase 1 IC50 = 74.0 nM 7.13 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -

Data from ChEMBL 36 via Core Engine