Compound Detail
CHEMBL1231520
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Nc1nc2ccc(NS(=O)(=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL1231520 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILTMHHAQXFNQFZ-HNNXBMFYSA-N |
1
Targets
2
Activities
2
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
IC50 1 meas. best 6.0
Ki 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional purine biosynthesis protein ATIC CHEMBL2518 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Bifunctional purine biosynthesis protein ATIC CHEMBL2518 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional purine biosynthesis protein ATIC | Ki | = | 6.0 | nM | 8.22 | Inhibition of human AICARFT | 29072452 |
| Bifunctional purine biosynthesis protein ATIC | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human full length N-terminal His-tagged AICARFT expressed in Esche... | 29072452 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29072452 | 10.1021/acs.jmedchem.7b01046 | Bifunctional purine biosynthesis protein ATIC | 2 |
Data from ChEMBL 36 via Core Engine