Compound Detail
CHEMBL4545772
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COC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
Basic Information
| ChEMBL ID | CHEMBL4545772 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRRVTYANBMUOQB-GOSISDBHSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
478.9
MW (Da)
2.55
ALogP
7
HBA
2
HBD
114.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase CHEMBL2311243 | IC50 | 8.08 | 7.2475 | 8.3 | 4 |
| MDA-MB-468 CHEMBL614335 | IC50 | 4.55 | 4.55 | 27900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 8.3 | nM | 8.08 | Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-se... | - |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 87.0 | nM | 7.06 | Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length... | - |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 87.0 | nM | 7.06 | Fluorescence Intensity Assay (250 NAD): Compounds are dispensed onto assay plate... | - |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 162.0 | nM | 6.79 | Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substr... | 36594670 |
| MDA-MB-468 | IC50 | = | 27900.0 | nM | 4.55 | Antiproliferative activity against human MDA-MB-468 cells expressing PHGDH asses... | 36594670 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36594670 | 10.1021/acs.jmedchem.2c01202 | D-3-phosphoglycerate dehydrogenase | 1 |
| 36594670 | 10.1021/acs.jmedchem.2c01202 | MDA-MB-468 | 1 |
| 36594670 | 10.1021/acs.jmedchem.2c01202 | MCF-10A | 1 |
Data from ChEMBL 36 via Core Engine