Compound Detail
CHEMBL4586470
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CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(cc2)-c2cccc3c(c[nH]c23)C[C@H]1C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4586470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYTVCQXHVKVZEJ-MBEDZMRZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
794.9
MW (Da)
-0.13
ALogP
8
HBA
10
HBD
294.8
PSA (Ų)
0.05
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 7.02 | 7.02 | 95.2 | 1 |
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 5.67 | 5.67 | 2161.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 95.2 | nM | 7.02 | Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor a... | 31306009 |
| Integrin alpha-5/beta-1 | IC50 | = | 2161.0 | nM | 5.67 | Inhibition of human fibronectin binding to human integrin alpha5beta1 incubated ... | 31306009 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31306009 | 10.1021/acs.jmedchem.9b00360 | Integrin alpha-V/beta-3 | 2 |
| 31306009 | 10.1021/acs.jmedchem.9b00360 | Integrin alpha-5/beta-1 | 1 |
| 31306009 | 10.1021/acs.jmedchem.9b00360 | Integrin alpha-IIb/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine