Compound Detail
CHEMBL359331
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CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCc3ccc4c(n3)NCCC4)cc1)C(=O)O)C(=O)C2
Basic Information
| ChEMBL ID | CHEMBL359331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHBUZZJODALKHF-ROZHPIASSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
582.7
MW (Da)
2.72
ALogP
7
HBA
4
HBD
154.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 9.96 | 9.96 | 0.1 | 1 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 6.8 | 6.8 | 157.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 0.11 | nM | 9.96 | Inhibition of binding to human Vitronectin receptor (integrin alphaV-beta3) | 14640540 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 157.0 | nM | 6.8 | Inhibition of human alphaIIb-beta3 integrin in platelet aggregation assay | 14640540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14640540 | 10.1021/jm030146j | Integrin alpha-IIb/beta-3 | 1 |
| 14640540 | 10.1021/jm030146j | Integrin alpha-V/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine