Compound Detail
CHEMBL77223
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COc1ccc(S(=O)(=O)NCCCCc2cc(S(=O)(=O)[O-])c3ccc(C(C)C)ccc2-3)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL77223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGQBBXKKRWHBAD-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1205295 |
| Active Moiety | CHEMBL1205295 |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
4.47
ALogP
5
HBA
2
HBD
109.8
PSA (Ų)
0.32
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| Oryctolagus cuniculus CHEMBL374 | IC50 | 7.01 | 5.6 | 97.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 3.2 | nM | 8.49 | Compound was tested for the inhibition U-46619 (3 x10 E -8 M) induced contractio... | 8464032 |
| Oryctolagus cuniculus | IC50 | = | 97.0 | nM | 7.01 | Tested for the concentration that causes 50% relaxation when contraction in rabb... | 2144025 |
| Oryctolagus cuniculus | IC50 | = | 97.0 | nM | 7.01 | Compound was tested for the inhibition U-46619 (3 x10 E -8 M) induced vascular c... | 8464032 |
| Oryctolagus cuniculus | IC50 | = | 64000.0 | nM | 4.19 | Tested for the concentration that cause 50% inhibition of the maximum aggregatio... | 2144025 |
| Oryctolagus cuniculus | IC50 | = | 64000.0 | nM | 4.19 | Compound was tested for the inhibition U-46619 (3 x10 E -8 M) induced platelet a... | 8464032 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8464032 | 10.1021/jm00059a001 | Oryctolagus cuniculus | 4 |
| 2144025 | 10.1021/jm00171a004 | Oryctolagus cuniculus | 2 |
| 2144025 | 10.1021/jm00171a004 | Unchecked | 1 |
| 8464032 | 10.1021/jm00059a001 | Rattus norvegicus | 1 |
| 8464032 | 10.1021/jm00059a001 | Homo sapiens | 1 |
| 8464032 | 10.1021/jm00059a001 | Thromboxane A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine