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Compound Detail

CHEMBL4579674

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Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4579674
Phase Preclinical
Structure Type MOL
InChI Key NEYIWFPBGHUMAE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
5.24
ALogP
4
HBA
2
HBD
67.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19N3O2S
MW 401.49
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -2.04

Activity Summary

IC50 1 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein phosphatase 1
CHEMBL6026
 IC50 5.18 5.18 6600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein phosphatase 1 IC50 = 6600.0 nM 5.18 Inhibition of His-tagged DUSP1 catalytic domain (152 to 323 residues) (unknown o... 31103445

Literature References

PubMed DOI Target Context # Activities
31103445 10.1016/j.bmcl.2019.05.021 Dual specificity protein phosphatase 1 2
31103445 10.1016/j.bmcl.2019.05.021 Dual specificity protein phosphatase 3 1

Data from ChEMBL 36 via Core Engine