Compound Detail
CHEMBL4580853
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Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n(C)c2n1
Basic Information
| ChEMBL ID | CHEMBL4580853 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKJQUHAGPYMAAY-MRXNPFEDSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
465.9
MW (Da)
1.86
ALogP
7
HBA
3
HBD
138.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase CHEMBL2311243 | IC50 | 7.46 | 7.46 | 35.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 35.0 | nM | 7.46 | Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length... | - |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 35.0 | nM | 7.46 | Fluorescence Intensity Assay (250 NAD): Compounds are dispensed onto assay plate... | - |
Data from ChEMBL 36 via Core Engine