Compound Detail
CHEMBL4548756
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Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)CS(=O)(=O)c4ccc([C@@H](C)NC(=O)c5cc6c(Cl)cc(C)cc6n5C)cc4)cc3)n(C)c2c1
Basic Information
| ChEMBL ID | CHEMBL4548756 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBQFHTXSSQUTPB-CLJLJLNGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
835.8
MW (Da)
7.39
ALogP
9
HBA
2
HBD
153.4
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase CHEMBL2311243 | IC50 | 7.92 | 7.92 | 11.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 11.9 | nM | 7.92 | Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-se... | - |
Data from ChEMBL 36 via Core Engine