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Compound Detail

CHEMBL4446581

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CC(NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(N(C)S(C)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4446581
Phase Preclinical
Structure Type MOL
InChI Key VANORUOCOZTLIL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
2.97
ALogP
5
HBA
1
HBD
84.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N4O3S
MW 412.52
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.81

Activity Summary

IC50 1 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D-3-phosphoglycerate dehydrogenase
CHEMBL2311243
 IC50 5.17 5.17 6700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D-3-phosphoglycerate dehydrogenase IC50 = 6700.0 nM 5.17 Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as... 31365252

Literature References

PubMed DOI Target Context # Activities
31365252 10.1021/acs.jmedchem.9b00718 D-3-phosphoglycerate dehydrogenase 1

Data from ChEMBL 36 via Core Engine