Compound Detail
CHEMBL4571344
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Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@@+]([O-])CC(=O)OC4CCOCC4)cc3)n2C)c(Cl)c1Cl
Basic Information
| ChEMBL ID | CHEMBL4571344 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGDVXOMQCCQLPO-SHUBACIRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
567.5
MW (Da)
4.09
ALogP
7
HBA
2
HBD
112.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase CHEMBL2311243 | IC50 | 6.68 | 6.68 | 211.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 211.0 | nM | 6.68 | Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length... | - |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 211.0 | nM | 6.68 | Fluorescence Intensity Assay (500 NAD): Compounds are dispensed onto assay plate... | - |
Data from ChEMBL 36 via Core Engine