Compound Detail
CHEMBL2036972
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COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)N5CCCCC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
Basic Information
| ChEMBL ID | CHEMBL2036972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRGLLIFDHAWRBC-IFJHCMIOSA-N |
2
Targets
10
Activities
2
Assay Types
7
PK Parameters
4
Publications
0
Known Names
Molecular Properties
876.1
MW (Da)
5.71
ALogP
11
HBA
3
HBD
189.2
PSA (Ų)
0.22
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 9 meas. best 10.4
IC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 10.4 | 8.7522 | 0.0 | 9 |
| Unchecked CHEMBL612545 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 268.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 266.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 308000.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 83.4 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 9.4 | % | Rattus norvegicus |
| T1/2 | 1.16 | hr | Rattus norvegicus |
| T1/2 | 8.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22471376 | 10.1021/jm201278q | Hepatitis C virus | 23 |
| 22471376 | 10.1021/jm201278q | Rattus norvegicus | 7 |
| 22471376 | 10.1021/jm201278q | Liver | 3 |
| 22471376 | 10.1021/jm201278q | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine