Compound Detail
CHEMBL4168306
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Nc1nc2ccc(S(=O)(=O)Nc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4168306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPHVBMNKPKNWTG-HNNXBMFYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
489.5
MW (Da)
0.35
ALogP
8
HBA
6
HBD
221.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional purine biosynthesis protein ATIC CHEMBL2518 | Ki | 8.1 | 8.1 | 8.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional purine biosynthesis protein ATIC | Ki | = | 8.0 | nM | 8.1 | Inhibition of recombinant human AICARFTase using AICAR as substrate incubated at... | 28830032 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28830032 | 10.1016/j.ejmech.2017.08.032 | Bifunctional purine biosynthesis protein ATIC | 1 |
Data from ChEMBL 36 via Core Engine