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Compound Detail

CHEMBL5183304

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O=C(CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O)NC1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5183304
Phase Preclinical
Structure Type MOL
InChI Key VRXUFERDKQBCLY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

412.9
MW (Da)
5.00
ALogP
3
HBA
2
HBD
62.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClN2O2S
MW 412.94
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.21

Activity Summary

IC50 1 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 7.24 7.24 58.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 10 IC50 = 58.17 nM 7.24 Inhibition of JNK3 (unknown origin) 35200035

Literature References

PubMed DOI Target Context # Activities
35200035 10.1021/acs.jmedchem.1c01947 Mitogen-activated protein kinase 10 1

Data from ChEMBL 36 via Core Engine