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Compound Detail

CHEMBL5892273

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O=C(Nc1ccc2cncc(F)c2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Nc2ccccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5892273
Phase Preclinical
Structure Type MOL
InChI Key KQGQDDJOYKZFPV-VGAJERRHSA-N
8
Targets
16
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
4.31
ALogP
5
HBA
2
HBD
101.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19FN4O3S
MW 462.51
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.65

Activity Summary

IC50 16 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 9.0 8.91 1.0 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.4 7.985 4.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.36 8.265 4.4 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.28 8.05 5.3 2
Rho-associated protein kinase 1
CHEMBL3231
 IC50 8.22 8.055 6.0 2
Rho-associated protein kinase 2
CHEMBL2973
 IC50 8.1 8.1 7.9 1
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 8.0 7.91 10.0 2
Unchecked
CHEMBL612545
 IC50 6.48 6.41 330.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 1.5 nM 8.82 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK1 IC50 = 4.0 nM 8.4 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK3 IC50 = 4.4 nM 8.36 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 5.3 nM 8.28 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Rho-associated protein kinase 1 IC50 = 6.0 nM 8.22 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Tyrosine-protein kinase JAK3 IC50 = 6.8 nM 8.17 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Rho-associated protein kinase 2 IC50 = 7.9 nM 8.1 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 10.0 nM 8.0 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Rho-associated protein kinase 1 IC50 = 13.0 nM 7.89 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 15.0 nM 7.82 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 15.0 nM 7.82 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK1 IC50 = 27.0 nM 7.57 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Unchecked IC50 = 330.0 nM 6.48 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Unchecked IC50 = 456.0 nM 6.34 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -

Data from ChEMBL 36 via Core Engine