Compound Detail
CHEMBL432527
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CC(C)(C)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL432527 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUGOEEXESWIERI-PMERELPUSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
471.7
MW (Da)
6.45
ALogP
3
HBA
2
HBD
43.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.0
Kd 2 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | Kd | 7.72 | 7.72 | 19.1 | 1 |
| Histamine H1 receptor CHEMBL3943 | Kd | 6.67 | 6.67 | 213.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | Kd | = | 19.05 | nM | 7.72 | Inhibition of histamine-inducedcontraction of the isolated guinea-pig ileum | - |
| Histamine H1 receptor | Kd | = | 213.8 | nM | 6.67 | Inhibition of specific binding of [3H]mepyramine to Histamine 1 receptors in gui... | - |
| Unchecked | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in dec... | 25238555 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10841799 | 10.1021/jm990968+ | Mus musculus | 1 |
| - | 10.1016/S0960-894X(00)80261-9 | Cavia porcellus | 1 |
| - | 10.1016/S0960-894X(00)80261-9 | Histamine H1 receptor | 1 |
| 25238555 | 10.1021/jm5010682 | Staphylococcus aureus | 1 |
| 25238555 | 10.1021/jm5010682 | DNA gyrase | 1 |
| 25238555 | 10.1021/jm5010682 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine