Compound Detail
CHEMBL4544428
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COCCOC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)c(Cl)c(C)nc3n2C)cc1
Basic Information
| ChEMBL ID | CHEMBL4544428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGKAPYSFKVNSOT-CQSZACIVSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
570.5
MW (Da)
4.42
ALogP
8
HBA
1
HBD
116.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase CHEMBL2311243 | IC50 | 6.85 | 5.7967 | 141.8 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 141.8 | nM | 6.85 | Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-se... | - |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 5331.0 | nM | 5.27 | Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length... | - |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 5331.0 | nM | 5.27 | Fluorescence Intensity Assay (250 NAD): Compounds are dispensed onto assay plate... | - |
Data from ChEMBL 36 via Core Engine