Compound Detail
CHEMBL4542730
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Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OC(C)C)cc3)n2C)c(Cl)c1Cl
Basic Information
| ChEMBL ID | CHEMBL4542730 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIRDSHOPENLVOU-GOSISDBHSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
541.5
MW (Da)
3.98
ALogP
7
HBA
2
HBD
114.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase CHEMBL2311243 | IC50 | 7.9 | 6.8533 | 12.6 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 12.6 | nM | 7.9 | Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-se... | - |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 463.0 | nM | 6.33 | Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length... | - |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 463.0 | nM | 6.33 | Fluorescence Intensity Assay (250 NAD): Compounds are dispensed onto assay plate... | - |
Data from ChEMBL 36 via Core Engine