Compound Detail
CHEMBL154743
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COc1cc(CCCN(CCc2ccc([N+](=O)[O-])cc2)/C(S)=N/CCc2ccccc2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL154743 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IAQFQGCFEXQTJC-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
5.31
ALogP
5
HBA
2
HBD
88.2
PSA (Ų)
0.12
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vanilloid receptor CHEMBL2096684 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vanilloid receptor | IC50 | = | 0.5 | nM | 9.3 | Antagonistic activity against vanilloid receptor as concentration to reduce the ... | 12639539 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12639539 | 10.1016/s0960-894x(02)01040-5 | Vanilloid receptor | 2 |
Data from ChEMBL 36 via Core Engine