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Compound Detail

CHEMBL5752673

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N#Cc1cncc2ccc(NC(=O)[C@@H]3CC3c3ccc(S(=O)(=O)Nc4ncc(F)cn4)cc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5752673
Phase Preclinical
Structure Type MOL
InChI Key KXOHHYYRWKLTPP-FOIFJWKZSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

488.5
MW (Da)
3.58
ALogP
7
HBA
2
HBD
137.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17FN6O3S
MW 488.50
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.66

Activity Summary

IC50 14 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 9.05 9.05 0.9 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 9.0 9.0 1.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.32 8.32 4.8 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.05 8.05 9.0 2
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 7.42 7.42 38.0 2
Rho-associated protein kinase 2
CHEMBL2973
 IC50 6.46 6.46 343.0 2
Rho-associated protein kinase 1
CHEMBL3231
 IC50 6.13 6.13 748.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 0.9 nM 9.05 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK1 IC50 = 0.9 nM 9.05 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 = 1.0 nM 9.0 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 = 9.0 nM 8.05 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 9.0 nM 8.05 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 38.0 nM 7.42 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 38.0 nM 7.42 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Rho-associated protein kinase 2 IC50 = 343.0 nM 6.46 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Rho-associated protein kinase 2 IC50 = 343.0 nM 6.46 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Rho-associated protein kinase 1 IC50 = 748.0 nM 6.13 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Rho-associated protein kinase 1 IC50 = 748.0 nM 6.13 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -

Data from ChEMBL 36 via Core Engine