Compound Detail
CHEMBL4547034
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CCCC(C(=O)O)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
Basic Information
| ChEMBL ID | CHEMBL4547034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMYNFWNAWHISRX-JGHKVMFLSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
491.0
MW (Da)
4.66
ALogP
5
HBA
2
HBD
105.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
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 | 7.532 | 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 | = | 16.0 | nM | 7.8 | Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length... | - |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 16.0 | nM | 7.8 | Fluorescence Intensity Assay (500 NAD): Compounds are dispensed onto assay plate... | - |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 2392.2 | nM | 5.62 | Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-se... | - |
Data from ChEMBL 36 via Core Engine