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Compound Detail

CHEMBL495459

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CC(C)[C@H](CO)Nc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL495459
Phase Preclinical
Structure Type MOL
InChI Key RMQRIVKQWJAGJF-SFHVURJKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
1.30
ALogP
8
HBA
4
HBD
158.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N5O4S
MW 431.52
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.12

Activity Summary

IC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 5.82 5.82 1499.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 8 IC50 = 1499.68 nM 5.82 Inhibition of JNK1 17602798

Literature References

PubMed DOI Target Context # Activities
17602798 10.1016/j.ejmech.2007.04.020 Mitogen-activated protein kinase 8 1

Data from ChEMBL 36 via Core Engine