Compound Detail
CHEMBL320388
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
CCO/C(O)=C1\C(COCCNC(=O)c2ccccc2C(=O)O)=NC(C)=C(C(=O)OC)C1c1cccc(-n2ccnc2)c1
Basic Information
| ChEMBL ID | CHEMBL320388 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEZKDTDJIRNXCI-TVKQRKNISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
588.6
MW (Da)
3.81
ALogP
10
HBA
3
HBD
161.6
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL4028 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 5.52 | 5.52 | 3030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 700.0 | nM | 6.16 | In vitro inhibition of thromboxane B2 production in rat whole blood. | 8411014 |
| Cavia porcellus | IC50 | = | 3030.0 | nM | 5.52 | Inhibition of K+ induced contractions of the isolated guinea pig ileum. | 8411014 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8411014 | 10.1021/jm00072a017 | Thromboxane-A synthase | 1 |
| 8411014 | 10.1021/jm00072a017 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine