Compound Detail
CHEMBL331286
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
C=C(c1ccccc1)c1ccc2c(c1)[C@@H](/N=C(\NC#N)Nc1ccc(Cl)cc1)[C@H](O)C(C)(C)O2
Basic Information
| ChEMBL ID | CHEMBL331286 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQAFWFQMFUARPK-RPBOFIJWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
473.0
MW (Da)
5.51
ALogP
4
HBA
3
HBD
89.7
PSA (Ų)
0.20
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 4.97 | 4.97 | 10700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 10700.0 | nM | 4.97 | In vitro relaxation of rat aorta precontracted with methoxamine. | 10479302 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479302 | 10.1021/jm990196h | Rattus norvegicus | 2 |
| 10479302 | 10.1021/jm990196h | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine