Compound Detail
CHEMBL50698
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O=C(O)C[C@H](NC(=O)Cn1c(-c2ccccc2)c(Cl)nc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccc(F)c1
Basic Information
| ChEMBL ID | CHEMBL50698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJLTYUKBSRWJDT-QHCPKHFHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
591.0
MW (Da)
4.40
ALogP
8
HBA
4
HBD
138.2
PSA (Ų)
0.21
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 6.95 | 6.95 | 112.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 112.0 | nM | 6.95 | Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay | 12729670 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12729670 | 10.1016/s0960-894x(03)00254-3 | Integrin alpha-V/beta-3 | 1 |
| 12729670 | 10.1016/s0960-894x(03)00254-3 | No relevant target | 1 |
| 12729670 | 10.1016/s0960-894x(03)00254-3 | Integrin alpha-IIb/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine