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Compound Detail

CHEMBL391502

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CCOc1nc(C(=O)NCc2ccc(S(=O)(=O)c3ccccc3)cc2)cc(N)c1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL391502
Phase Preclinical
Structure Type MOL
InChI Key MLBLMGWBHRBJPT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
2.70
ALogP
7
HBA
2
HBD
135.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N4O4S
MW 436.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.54

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 8 IC50 = 130.0 nM 6.89 Inhibition of JNK1 17055723

Literature References

PubMed DOI Target Context # Activities
17055723 10.1016/j.bmcl.2006.10.013 Rattus norvegicus 3
17055723 10.1016/j.bmcl.2006.10.013 Mitogen-activated protein kinase 8 1

Data from ChEMBL 36 via Core Engine