Compound Detail
CHEMBL4533417
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Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n(C)c2c1
Basic Information
| ChEMBL ID | CHEMBL4533417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRYAJNZVJASVSQ-QGZVFWFLSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
464.9
MW (Da)
2.46
ALogP
6
HBA
3
HBD
125.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase CHEMBL2311243 | IC50 | 8.22 | 7.254 | 6.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 6.0 | nM | 8.22 | Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length... | - |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 6.0 | nM | 8.22 | Fluorescence Intensity Assay (250 NAD): Compounds are dispensed onto assay plate... | - |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 100.0 | nM | 7.0 | Inhibition of wild type PHGDH (unknown origin) preincubated for 30 mins followed... | 36594670 |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 106.0 | nM | 6.97 | Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substr... | 36594670 |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 1377.0 | nM | 5.86 | Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-se... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36594670 | 10.1021/acs.jmedchem.2c01202 | D-3-phosphoglycerate dehydrogenase | 3 |
| 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