Compound Detail
CHEMBL318588
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O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(O)CCc2cccc(Br)c2)[C@H](O)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL318588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQTAMLNLGGTKSE-BZXPSPQWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
467.4
MW (Da)
3.86
ALogP
4
HBA
4
HBD
98.0
PSA (Ų)
0.29
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Felis catus CHEMBL612670 | EC50 | 8.31 | 7.895 | 4.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Felis catus | EC50 | = | 4.9 | nM | 8.31 | Concentration giving half-maximal contraction of the cat iris sphincter muscle w... | 7830272 |
| Felis catus | EC50 | = | 33.0 | nM | 7.48 | Concentration giving half-maximal contraction of the cat iris sphincter muscle w... | 7830272 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7830272 | 10.1021/jm00002a011 | Felis catus | 2 |
Data from ChEMBL 36 via Core Engine