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Compound Detail

CHEMBL4436264

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Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4436264
Phase Preclinical
Structure Type MOL
InChI Key IUFOKLVYFIFZOB-GFCCVEGCSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

483.4
MW (Da)
4.14
ALogP
5
HBA
2
HBD
105.5
PSA (Ų)
0.55
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 C21H20Cl2N2O5S
MW 483.37
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.14

Activity Summary

IC50 7 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D-3-phosphoglycerate dehydrogenase
CHEMBL2311243
 IC50 8.7 7.9957 2.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D-3-phosphoglycerate dehydrogenase IC50 = 2.0 nM 8.7 Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as... 31365252
D-3-phosphoglycerate dehydrogenase IC50 = 4.0 nM 8.4 Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as... 31365252
D-3-phosphoglycerate dehydrogenase IC50 = 4.0 nM 8.4 Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length... -
D-3-phosphoglycerate dehydrogenase IC50 = 4.0 nM 8.4 Fluorescence Intensity Assay (250 NAD): Compounds are dispensed onto assay plate... -
D-3-phosphoglycerate dehydrogenase IC50 = 9.0 nM 8.05 Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length... -
D-3-phosphoglycerate dehydrogenase IC50 = 9.0 nM 8.05 Fluorescence Intensity Assay (500 NAD): Compounds are dispensed onto assay plate... -
D-3-phosphoglycerate dehydrogenase IC50 = 1068.1 nM 5.97 Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-se... -

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