Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4520837

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4520837
Phase Preclinical
Structure Type MOL
InChI Key CJEJFFCPVBZSIE-OAHLLOKOSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

499.4
MW (Da)
3.12
ALogP
6
HBA
3
HBD
125.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20Cl2N2O6S
MW 499.37
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.95

Activity Summary

IC50 7 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D-3-phosphoglycerate dehydrogenase
CHEMBL2311243
 IC50 8.52 7.8157 3.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D-3-phosphoglycerate dehydrogenase IC50 = 3.0 nM 8.52 Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as... 31365252
D-3-phosphoglycerate dehydrogenase IC50 = 3.0 nM 8.52 Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length... -
D-3-phosphoglycerate dehydrogenase IC50 = 3.0 nM 8.52 Fluorescence Intensity Assay (250 NAD): Compounds are dispensed onto assay plate... -
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 (500 NAD): Compounds are dispensed onto assay plate... -
D-3-phosphoglycerate dehydrogenase IC50 = 203.3 nM 6.69 Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-se... -
D-3-phosphoglycerate dehydrogenase IC50 = 2200.0 nM 5.66 Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C]-ser... 31365252

Literature References

PubMed DOI Target Context # Activities
31365252 10.1021/acs.jmedchem.9b00718 ADMET 10
- 10.6019/CHEMBL5303304 U2OS 7
- 10.6019/CHEMBL5303304 Fibroblast 5
- 10.6019/CHEMBL5303304 HEK-293T 3
31365252 10.1021/acs.jmedchem.9b00718 Alcohol dehydrogenase class-3 2
31365252 10.1021/acs.jmedchem.9b00718 3-hydroxyisobutyrate dehydrogenase, mitochondrial 2
31365252 10.1021/acs.jmedchem.9b00718 No relevant target 2
31365252 10.1021/acs.jmedchem.9b00718 D-3-phosphoglycerate dehydrogenase 2
- 10.6019/CHEMBL5308504 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5308504 Transcription intermediary factor 1-alpha 1
- 10.6019/CHEMBL5308504 Peregrin 1
- 10.6019/CHEMBL5308504 Fibroblast growth factor receptor 3 1
- 10.6019/CHEMBL5308504 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5308504 Aurora kinase A 1
- 10.6019/CHEMBL5308504 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5308504 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5308504 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5308504 Casein kinase I isoform delta 1

Data from ChEMBL 36 via Core Engine