Compound Detail
CHEMBL4786078
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Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F
Basic Information
| ChEMBL ID | CHEMBL4786078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHWVNNYOQMFKQF-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
13
PK Parameters
4
Publications
0
Known Names
Molecular Properties
485.5
MW (Da)
0.93
ALogP
7
HBA
3
HBD
133.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.15
Ki 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.15 | 8.45 | 0.7 | 3 |
| Unchecked CHEMBL612545 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Integrase CHEMBL4296304 | Ki | 8.1 | 8.1 | 8.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7117.72 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 10089.11 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1401.21 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 7.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 12.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.5 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 5303.0 | nM | Rattus norvegicus |
| F | 83.0 | % | Canis lupus familiaris |
| F | 103.0 | % | Rattus norvegicus |
| F | 23.0 | % | Macaca fascicularis |
| T1/2 | 12.3 | hr | Rattus norvegicus |
| T1/2 | 1.6 | hr | Macaca fascicularis |
| T1/2 | 1.6 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 0.7 | nM | 9.15 | Antiviral activity against wild type HIV1 in presence of 10% FBS | 32389483 |
| Unchecked | Ki | = | 2.0 | nM | 8.7 | Binding affinity to wild type HIV1 integrase | 32389483 |
| Human immunodeficiency virus 1 | EC50 | = | 3.0 | nM | 8.52 | Antiviral activity against HIV1 harboring G140S/Q148H double mutant in presence ... | 32389483 |
| Integrase | Ki | = | 8.0 | nM | 8.1 | Binding affinity to wild type HIV1 integrase G140S/Q148H mutant | 32389483 |
| Human immunodeficiency virus 1 | EC50 | = | 21.0 | nM | 7.68 | Antiviral activity against HIV1 harboring G140S/Q148H double mutant in presence ... | 32389483 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32389483 | 10.1016/j.bmc.2020.115541 | ADMET | 16 |
| 32389483 | 10.1016/j.bmc.2020.115541 | Human immunodeficiency virus 1 | 3 |
| 32389483 | 10.1016/j.bmc.2020.115541 | Unchecked | 2 |
| 32389483 | 10.1016/j.bmc.2020.115541 | Integrase | 1 |
Data from ChEMBL 36 via Core Engine