Compound Detail
CHEMBL80432
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(NC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
Basic Information
| ChEMBL ID | CHEMBL80432 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRKCYEQJGKMBKL-IBGZPJMESA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
556.1
MW (Da)
3.71
ALogP
7
HBA
4
HBD
124.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.96
Kd 2 meas. best 10.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | Kd | 10.59 | 10.59 | 0.0 | 1 |
| Homo sapiens CHEMBL372 | Kd | 10.59 | 10.59 | 0.0 | 1 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | Kd | = | 0.026 | nM | 10.59 | Measured by competition with fluorescent ligand L-762,745 for binding to resting... | - |
| Integrin alpha-IIb/beta-3 | Kd | = | 0.026 | nM | 10.59 | Equilibrium dissociation constant was measured from displacement of L-762,745 fr... | 10395482 |
| Homo sapiens | IC50 | = | 11.0 | nM | 7.96 | The compound was tested for the inhibition of platelet aggregation | - |
| Integrin alpha-IIb/beta-3 | IC50 | = | 11.0 | nM | 7.96 | The compound was tested in vivo for the inhibition of aggregation of human gel-f... | 10395482 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10395482 | 10.1021/jm980722p | Integrin alpha-IIb/beta-3 | 3 |
| - | 10.1016/S0960-894X(97)00120-0 | Homo sapiens | 2 |
| - | 10.1016/S0960-894X(97)00120-0 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine