Compound Detail
CHEMBL333645
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CC1(C)Oc2ccc(C(=O)Cc3ccccc3)cc2[C@@H](/N=C(\NC#N)Nc2ccc(Cl)cc2)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL333645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIYAHTIQXNAGOK-RPBOFIJWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
489.0
MW (Da)
4.88
ALogP
5
HBA
3
HBD
106.7
PSA (Ų)
0.16
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 6800.0 | nM | 5.17 | 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