Compound Detail
CHEMBL2180981
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N=C(N)NCCC[C@@H]1NC(=O)C[C@H]2NC(=O)[C@H](CNC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)N(Cc1ccc(CN)cc1)C2=O.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL2180981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVMVDHLSHZLZJV-IHFGMJCZSA-N |
| Parent Compound | CHEMBL2220385 |
| Active Moiety | CHEMBL2220385 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
630.7
MW (Da)
-4.32
ALogP
9
HBA
10
HBD
291.0
PSA (Ų)
0.05
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 7.58 | 7.58 | 26.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 26.4 | nM | 7.58 | Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta3 recep... | 23140358 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23140358 | 10.1021/jm301058f | IGROV-1 | 2 |
| 23140358 | 10.1021/jm301058f | ADMET | 1 |
| 23140358 | 10.1021/jm301058f | MIA PaCa-2 | 1 |
| 23140358 | 10.1021/jm301058f | PANC-1 | 1 |
| 23140358 | 10.1021/jm301058f | SK-OV-3 | 1 |
| 23140358 | 10.1021/jm301058f | U2OS | 1 |
| 23140358 | 10.1021/jm301058f | Unchecked | 1 |
| 23140358 | 10.1021/jm301058f | Integrin alpha-V/beta-5 | 1 |
| 23140358 | 10.1021/jm301058f | Integrin alpha-V/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine