Compound Detail
CHEMBL164109
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O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL164109 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJPVNHLABTYAMF-LSHDLFTRSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
4.20
ALogP
6
HBA
2
HBD
139.5
PSA (Ų)
0.22
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.7
IC50 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.3 | 7.3 | 50.1 | 1 |
| Thromboxane A2 receptor CHEMBL3156 | Kd | 6.7 | 6.7 | 199.5 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | Kd | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 50.12 | nM | 7.3 | In vitro inhibition of collagen-induced thromboxane A2 production in human whole... | - |
| Thromboxane A2 receptor | Kd | = | 199.53 | nM | 6.7 | In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induce... | - |
| Thromboxane A2 receptor | Kd | = | 1000.0 | nM | 6.0 | In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induce... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)81051-9 | Thromboxane A2 receptor | 2 |
| - | 10.1016/S0960-894X(01)81051-9 | Thromboxane-A synthase | 1 |
Data from ChEMBL 36 via Core Engine