Compound Detail
CHEMBL2332834
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N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](CCCCN)NC1=O
Basic Information
| ChEMBL ID | CHEMBL2332834 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | LMCAPKVVZZHYLE-RYLXDESZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
589.6
MW (Da)
-2.70
ALogP
8
HBA
10
HBD
270.7
PSA (Ų)
0.08
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 7.03 | 7.03 | 94.0 | 1 |
| Integrin alpha-V/beta-6 CHEMBL2111416 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 6.29 | 6.29 | 516.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-5/beta-1 | IC50 | = | 94.0 | nM | 7.03 | Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by comp... | 23362923 |
| Integrin alpha-V/beta-6 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of latency-associated peptide binding to Integrin alphaVbeta6 recepto... | 23362923 |
| Integrin alpha-V/beta-3 | IC50 | = | 516.0 | nM | 6.29 | Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown orig... | 23362923 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23362923 | 10.1021/jm301221x | Integrin alpha-IIb/beta-3 | 1 |
| 23362923 | 10.1021/jm301221x | Integrin alpha-V/beta-6 | 1 |
| 23362923 | 10.1021/jm301221x | Integrin alpha-V/beta-5 | 1 |
| 23362923 | 10.1021/jm301221x | Integrin alpha-V/beta-3 | 1 |
| 23362923 | 10.1021/jm301221x | Integrin alpha-5/beta-1 | 1 |
Data from ChEMBL 36 via Core Engine