Compound Detail
CHEMBL3233259
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COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL3233259 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSZYZEZKPQGGPA-QHCPKHFHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
4.57
ALogP
7
HBA
3
HBD
119.0
PSA (Ų)
0.25
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 9.07 | 9.07 | 0.9 | 1 |
| Integrin alpha-V/beta-6 CHEMBL2111416 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 6.9 | 6.9 | 126.5 | 1 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 6.64 | 6.64 | 227.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 0.86 | nM | 9.07 | Inhibition of vitronectin binding to human alphavbeta3 integrin receptor after 1... | 24654918 |
| Integrin alpha-V/beta-6 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of LAP binding to human alphavbeta6 integrin receptor after 1 hr by c... | 24654918 |
| Integrin alpha-5/beta-1 | IC50 | = | 126.5 | nM | 6.9 | Inhibition of fibronectin binding to human alpha5beta1 integrin receptor after 1... | 24654918 |
| Integrin alpha-V/beta-5 | IC50 | = | 227.0 | nM | 6.64 | Inhibition of vitronectin binding to alphavbeta5 integrin receptor (unknown orig... | 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 |
| 24654918 | 10.1021/jm500092w | Integrin alpha-V/beta-5 | 1 |
| 24654918 | 10.1021/jm500092w | Integrin alpha-V/beta-6 | 1 |
Data from ChEMBL 36 via Core Engine