Compound Detail
CHEMBL4473931
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C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(N2C[C@@H](O)[C@@H](O)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL4473931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGUKRYZTPFFXSS-RTOPAQNCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
2.12
ALogP
6
HBA
3
HBD
90.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase CHEMBL2311243 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as... | 31365252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31365252 | 10.1021/acs.jmedchem.9b00718 | D-3-phosphoglycerate dehydrogenase | 1 |
Data from ChEMBL 36 via Core Engine