Compound Detail
CHEMBL1956154
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COP(=O)(O)[C@H](CNC(=O)c1ccc(OCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL1956154 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLIAKAQPONHNOO-JOCHJYFZSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
2.32
ALogP
7
HBA
4
HBD
143.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.39
IC50 1 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | EC50 | 7.39 | 7.39 | 40.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 | IC50 | = | 3.3 | nM | 8.48 | Displacement of extracellular matrix protein fibrinogen from human integrin alph... | 22185640 |
| Integrin alpha-IIb/beta-3 | EC50 | = | 40.8 | nM | 7.39 | Inhibition of integrin alpha2bbeta3-mediated platelet aggregation in human TRAP-... | 22185640 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22185640 | 10.1021/jm2013826 | Integrin alpha-IIb/beta-3 | 2 |
| 22185640 | 10.1021/jm2013826 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine