Compound Detail
CHEMBL21392
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(O)CCC/C=C(/c1cccnc1)c1cccc(N/C(=C/[N+](=O)[O-])NC2CCCCC2)c1
Basic Information
| ChEMBL ID | CHEMBL21392 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYMZVORQEONTPY-DOWPPDCRSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
5.18
ALogP
6
HBA
3
HBD
117.4
PSA (Ų)
0.25
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.51
EC50 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL1835 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Homo sapiens CHEMBL372 | EC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 310.0 | nM | 6.51 | In vitro activity on thromboxane A2 synthase inhibition in gel filtered human pl... | 10197967 |
| Thromboxane A2 receptor | IC50 | = | 440.0 | nM | 6.36 | In vitro activity on thromboxane A2 receptor antagonism in gel filtered human pl... | 10197967 |
| Homo sapiens | EC50 | = | 15000.0 | nM | 4.82 | In vitro activity expressed as EC50 for inhibition of collagen induced platelet ... | 10197967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10197967 | 10.1021/jm9707941 | Thromboxane A2 receptor | 1 |
| 10197967 | 10.1021/jm9707941 | Thromboxane-A synthase | 1 |
| 10197967 | 10.1021/jm9707941 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine