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Compound Detail

CHEMBL6007723

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Cc1cncc2ccc(NC(=O)[C@@H]3CC3c3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6007723
Phase Preclinical
Structure Type MOL
InChI Key IFYDROJSRZHNOS-OZAIVSQSSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
4.48
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 C25H22N4O3S
MW 458.54
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.43

Activity Summary

IC50 14 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.7 8.7 2.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.2 8.2 6.3 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.15 8.15 7.0 2
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 8.09 8.09 8.2 2
Rho-associated protein kinase 2
CHEMBL2973
 IC50 7.92 7.89 12.0 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.6 7.6 25.0 2
Rho-associated protein kinase 1
CHEMBL3231
 IC50 7.57 7.57 27.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 6.3 nM 8.2 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK3 IC50 = 6.3 nM 8.2 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... -
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 8.2 nM 8.09 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 8.2 nM 8.09 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Rho-associated protein kinase 2 IC50 = 12.0 nM 7.92 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Rho-associated protein kinase 2 IC50 = 13.8 nM 7.86 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Tyrosine-protein kinase JAK1 IC50 = 25.0 nM 7.6 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Tyrosine-protein kinase JAK1 IC50 = 25.0 nM 7.6 JAK Kinase Assays: Compounds were prepared in the exact same manner as described... -
Rho-associated protein kinase 1 IC50 = 27.0 nM 7.57 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -
Rho-associated protein kinase 1 IC50 = 27.0 nM 7.57 ROCK Kinase Inhibition Assays: All compounds were initially prepared as 10 mM st... -

Data from ChEMBL 36 via Core Engine