Compound Detail
CHEMBL4468811
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N=C(N)NCCC[C@@H]1NC(=O)c2cccc(c2)-c2cccc3c(c[nH]c23)C[C@@H](C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
Basic Information
| ChEMBL ID | CHEMBL4468811 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUVWMVYEUFVLOP-ZXYZSCNASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
780.8
MW (Da)
-0.47
ALogP
8
HBA
11
HBD
303.6
PSA (Ų)
0.06
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 6.01 | 6.01 | 983.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 65.0 | nM | 7.19 | Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor a... | 31306009 |
| Integrin alpha-5/beta-1 | IC50 | = | 983.0 | nM | 6.01 | 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