Compound Detail
CHEMBL4556952
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COC(=O)C[S@@+]([O-])c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1
Basic Information
| ChEMBL ID | CHEMBL4556952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXNPWHYVQHPGKH-HEJPQYQCSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
497.4
MW (Da)
3.54
ALogP
6
HBA
2
HBD
103.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase CHEMBL2311243 | IC50 | 6.72 | 6.63 | 189.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 189.0 | nM | 6.72 | Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length... | - |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 189.0 | nM | 6.72 | Fluorescence Intensity Assay (250 NAD): Compounds are dispensed onto assay plate... | - |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 291.0 | nM | 6.54 | Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length... | - |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 291.0 | nM | 6.54 | Fluorescence Intensity Assay (500 NAD): Compounds are dispensed onto assay plate... | - |
Data from ChEMBL 36 via Core Engine