Compound Detail
CHEMBL116055
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COc1ccc([C@H](CC(=O)O)NC(=O)CN2CC[C@H](CCc3ccc4c(n3)NCCC4)C2=O)cc1F
Basic Information
| ChEMBL ID | CHEMBL116055 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBRCQTXEFPMTDE-UWJYYQICSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
2.70
ALogP
6
HBA
3
HBD
120.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 9.31 | 9.31 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 0.49 | nM | 9.31 | Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin | 11738567 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11738567 | 10.1016/s0960-894x(01)00666-7 | Integrin alpha-V/beta-3 | 1 |
| 11738567 | 10.1016/s0960-894x(01)00666-7 | Integrin alpha-IIb/beta-3 | 1 |
| 11738567 | 10.1016/s0960-894x(01)00666-7 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine