Compound Detail
CHEMBL1956150
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O=C(NC[C@H](NS(=O)(=O)c1ccccc1)[PH](=O)O)c1ccc(OCCC2CCNCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL1956150 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZYNONIAPDJFNO-OAQYLSRUSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
495.5
MW (Da)
1.96
ALogP
6
HBA
4
HBD
133.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.11
IC50 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | EC50 | 8.11 | 8.11 | 7.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 | IC50 | = | 1.2 | nM | 8.92 | Displacement of extracellular matrix protein fibrinogen from human integrin alph... | 22185640 |
| Integrin alpha-IIb/beta-3 | EC50 | = | 7.8 | nM | 8.11 | 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