Compound Detail
CHEMBL110080
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CC1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(\NC#N)Nc2cccc(C(F)(F)F)c2)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL110080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITBNVWBYYQOYPQ-MSOLQXFVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
429.4
MW (Da)
3.69
ALogP
5
HBA
3
HBD
113.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 1600.0 | nM | 5.8 | Tested for the vasorelaxant potency in methoxamine contracted rat aorta | 7650676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7650676 | 10.1021/jm00017a007 | Rattus norvegicus | 3 |
Data from ChEMBL 36 via Core Engine