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Compound Detail

CHEMBL4460522

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COc1cc(F)c(Cl)c2cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n(C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4460522
Phase Preclinical
Structure Type MOL
InChI Key FBOWPSNTGAWTNL-SNVBAGLBSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

404.8
MW (Da)
4.17
ALogP
4
HBA
2
HBD
80.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18ClFN2O4
MW 404.83
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.87

Activity Summary

IC50 2 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D-3-phosphoglycerate dehydrogenase
CHEMBL2311243
 IC50 6.91 6.4 123.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D-3-phosphoglycerate dehydrogenase IC50 = 123.0 nM 6.91 Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as... 31365252
D-3-phosphoglycerate dehydrogenase IC50 = 1294.0 nM 5.89 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 2

Data from ChEMBL 36 via Core Engine