Compound Detail
CHEMBL80117
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OC(COc1cccc2ncccc12)CN1CCN(C2c3ccccc3C3C(c4ccccc42)C3(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL80117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHOVFYSQUDPMCN-UHFFFAOYSA-N |
2
Targets
7
Activities
2
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
5.21
ALogP
5
HBA
1
HBD
48.8
PSA (Ų)
0.37
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 7.68
IC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CHRC5 cell line CHEMBL614457 | EC50 | 7.68 | 7.0617 | 20.7 | 6 |
| Unchecked CHEMBL612545 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 72.0 | hr | - |
| T1/2 | 72.0 | hr | - |
| T1/2 | 72.0 | hr | - |
| T1/2 | 72.0 | hr | - |
| T1/2 | 72.0 | hr | - |
| T1/2 | 72.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CHRC5 cell line | EC50 | = | 20.7 | nM | 7.68 | Tested for in vitro proliferation and viability of multidrug resistant CHRC5 Chi... | - |
| Unchecked | IC50 | = | 40.0 | nM | 7.4 | Binding affinity to glycoprotein p was tested | - |
| CHRC5 cell line | EC50 | = | 50.0 | nM | 7.3 | Tested for in vitro proliferation and viability of multidrug resistant CHRC5 Chi... | - |
| CHRC5 cell line | EC50 | = | 60.0 | nM | 7.22 | Tested for in vitro proliferation and viability of multidrug resistant CHRC5 Chi... | - |
| CHRC5 cell line | EC50 | = | 180.0 | nM | 6.75 | Tested for in vitro proliferation and viability of multidrug resistant CHRC5 Chi... | - |
| CHRC5 cell line | EC50 | = | 190.0 | nM | 6.72 | Tested for in vitro proliferation and viability of multidrug resistant CHRC5 Chi... | - |
| CHRC5 cell line | EC50 | = | 200.0 | nM | 6.7 | Tested for in vitro proliferation and viability of multidrug resistant CHRC5 Chi... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00426-T | CHRC5 cell line | 9 |
| - | 10.1016/0960-894X(95)00426-T | ADMET | 6 |
| - | 10.1016/0960-894X(95)00426-T | Unchecked | 2 |
| 11814811 | 10.1016/s0960-894x(01)00771-5 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine