Compound Detail
CHEMBL396014
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COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)OCc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL396014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMTFGZLYPXNJRU-ITHJLQSDSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
647.7
MW (Da)
3.22
ALogP
9
HBA
4
HBD
168.4
PSA (Ų)
0.20
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 9.27 | 9.27 | 0.5 | 1 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-5/beta-1 | IC50 | = | 0.54 | nM | 9.27 | Inhibition of integrin alpha-5-beta-1 receptor by ELISA | 17616113 |
| Integrin alpha-V/beta-5 | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of integrin alpha-V-beta-5 receptor by ELISA | 17616113 |
| Integrin alpha-V/beta-3 | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of integrin alpha-V-beta-3 receptor by ELISA | 17616113 |
| Unchecked | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of integrin alpha-3b-beta-1 receptor by ELISA | 17616113 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of integrin alpha-2b-beta-3 receptor by ELISA | 17616113 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17616113 | 10.1021/jm070002v | Integrin alpha-5/beta-1 | 1 |
| 17616113 | 10.1021/jm070002v | Integrin alpha-V/beta-3 | 1 |
| 17616113 | 10.1021/jm070002v | Integrin alpha-V/beta-5 | 1 |
| 17616113 | 10.1021/jm070002v | Integrin alpha-IIb/beta-3 | 1 |
| 17616113 | 10.1021/jm070002v | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine