Compound Detail
CHEMBL3233262
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COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)NO)NS(=O)(=O)c3ccc(C)cc3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL3233262 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNEQKUNCUDEQIC-NRFANRHFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
3.06
ALogP
8
HBA
4
HBD
138.9
PSA (Ų)
0.14
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 7.12 | 7.12 | 75.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 75.1 | nM | 7.12 | Inhibition of vitronectin binding to human alphavbeta3 integrin receptor after 1... | 24654918 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24654918 | 10.1021/jm500092w | Integrin alpha-V/beta-3 | 1 |
| 24654918 | 10.1021/jm500092w | Integrin alpha-5/beta-1 | 1 |
| 24654918 | 10.1021/jm500092w | Integrin alpha-IIb/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine