Compound Detail
CHEMBL590654
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N=C(N)NCCC[C@@H]1NC(=O)[C@H](c2ccc(CNC(=O)CCC(=O)O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
Basic Information
| ChEMBL ID | CHEMBL590654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPBCOKBVZUVWMI-MVPDCNEZSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
737.8
MW (Da)
-2.11
ALogP
9
HBA
11
HBD
311.1
PSA (Ų)
0.06
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 8.29 | 5.9267 | 5.1 | 3 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 7.42 | 5.945 | 37.6 | 2 |
| Integrin alpha-V CHEMBL3660 | IC50 | 4.47 | 4.47 | 33700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-5 | IC50 | = | 5.1 | nM | 8.29 | Displacement of [125I]echistatin from integrin alphaVbeta5 receptor after 3 hrs ... | 19942441 |
| Integrin alpha-V/beta-3 | IC50 | = | 37.6 | nM | 7.42 | Displacement of [125I]echistatin from integrin alphaVbeta3 receptor after 3 hrs ... | 19942441 |
| Integrin alpha-V/beta-5 | IC50 | = | 9500.0 | nM | 5.02 | Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A2780 cel... | 19942441 |
| Integrin alpha-V | IC50 | = | 33700.0 | nM | 4.47 | Inhibition of integrin alphaV receptor-mediated adhesion of human PC3 cells to v... | 19942441 |
| Integrin alpha-V/beta-3 | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of integrin alphaVbeta3 receptor-mediated adhesion of human A498 cell... | 19942441 |
| Integrin alpha-V/beta-5 | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A498 cell... | 19942441 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19942441 | 10.1016/j.bmc.2009.11.019 | Integrin alpha-V/beta-5 | 5 |
| 19942441 | 10.1016/j.bmc.2009.11.019 | Integrin alpha-V/beta-3 | 3 |
| 19942441 | 10.1016/j.bmc.2009.11.019 | Integrin alpha-V | 2 |
| 19942441 | 10.1016/j.bmc.2009.11.019 | A2780 | 1 |
| 19942441 | 10.1016/j.bmc.2009.11.019 | A498 | 1 |
| 19942441 | 10.1016/j.bmc.2009.11.019 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine