Compound Detail
CHEMBL4551822
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C[C@@H](NC(=O)c1cc2c(Cl)cc(-c3cnn(C)c3)cc2n1C)c1ccc(S(=O)(=O)CC(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL4551822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIRVOUBEMGOARI-CQSZACIVSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
515.0
MW (Da)
3.58
ALogP
7
HBA
2
HBD
123.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase CHEMBL2311243 | IC50 | 7.7 | 7.62 | 20.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 20.0 | nM | 7.7 | Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length... | - |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 20.0 | nM | 7.7 | Fluorescence Intensity Assay (250 NAD): Compounds are dispensed onto assay plate... | - |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 29.0 | nM | 7.54 | Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length... | - |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 29.0 | nM | 7.54 | Fluorescence Intensity Assay (500 NAD): Compounds are dispensed onto assay plate... | - |
Data from ChEMBL 36 via Core Engine