Compound Detail
CHEMBL28076
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COc1cccc(Cc2cc(CCC(=O)O)c3c(c2)CC(NS(=O)(=O)c2ccc(Cl)cc2)CC3)c1
Basic Information
| ChEMBL ID | CHEMBL28076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWGIOZDLLIIDRG-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.0
MW (Da)
4.79
ALogP
4
HBA
2
HBD
92.7
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.46
Kd 1 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oryctolagus cuniculus CHEMBL374 | Kd | 9.6 | 9.6 | 0.3 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oryctolagus cuniculus | Kd | = | 0.2512 | nM | 9.6 | Compound was tested for inhibition of U-46,619 induced contraction of isolated r... | 9871769 |
| Homo sapiens | IC50 | = | 35.0 | nM | 7.46 | Compound was tested for inhibition of U-46,619 induced aggregation of human plat... | 9871769 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871769 | 10.1016/s0960-894x(98)00220-0 | Oryctolagus cuniculus | 1 |
| 9871769 | 10.1016/s0960-894x(98)00220-0 | Cavia porcellus | 1 |
| 9871769 | 10.1016/s0960-894x(98)00220-0 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine