Compound Detail
CHEMBL4571043
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CC(=O)OCCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
Basic Information
| ChEMBL ID | CHEMBL4571043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRWPFHWDFNZJSU-MRXNPFEDSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
535.0
MW (Da)
3.51
ALogP
8
HBA
1
HBD
120.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase CHEMBL2311243 | IC50 | 7.16 | 6.8133 | 69.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 69.0 | nM | 7.16 | Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-se... | - |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 230.0 | nM | 6.64 | Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length... | - |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 230.0 | nM | 6.64 | Fluorescence Intensity Assay (250 NAD): Compounds are dispensed onto assay plate... | - |
Data from ChEMBL 36 via Core Engine