Compound Detail
CHEMBL277309
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O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc(F)cc3)c1)C1CC1)CCCCCC2
Basic Information
| ChEMBL ID | CHEMBL277309 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGQIQOVMWKHAQN-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
14
PK Parameters
8
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
5.49
ALogP
5
HBA
2
HBD
96.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.51
IC50 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.51 | 8.51 | 3.1 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 130.0 | - | Rattus norvegicus |
| AUC | 124.0 | - | Rattus norvegicus |
| AUC | 19.0 | - | Canis lupus familiaris |
| AUC | 115.0 | - | Canis lupus familiaris |
| CL | 0.7167 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.167 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 31000.0 | nM | Rattus norvegicus |
| Cmax | 61000.0 | nM | Canis lupus familiaris |
| F | 50.0 | % | Rattus norvegicus |
| F | 107.0 | % | Canis lupus familiaris |
| T1/2 | 6.2 | hr | Rattus norvegicus |
| T1/2 | 0.57 | hr | Canis lupus familiaris |
| Tmax | 0.25 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 3.1 | nM | 8.51 | Binding affinity against HIV-1 protease | 9089336 |
| Human immunodeficiency virus type 1 protease | Ki | = | 3.1 | nM | 8.51 | Inhibition of HIV-1 protease. | - |
| Human immunodeficiency virus 1 | IC50 | = | 2100.0 | nM | 5.68 | Antiviral activity against HIV-1 IIIB in H9 (human leukemia) cells. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9089336 | 10.1021/jm960441m | Rattus norvegicus | 7 |
| 9089336 | 10.1021/jm960441m | Canis familiaris | 7 |
| 9089336 | 10.1021/jm960441m | ADMET | 2 |
| 9089336 | 10.1021/jm960441m | Human immunodeficiency virus type 1 protease | 1 |
| 9089336 | 10.1021/jm960441m | Human immunodeficiency virus 1 | 1 |
| 9089336 | 10.1021/jm960441m | H9 | 1 |
| - | 10.1016/S0960-894X(97)00031-0 | Human immunodeficiency virus type 1 protease | 1 |
| - | 10.1016/S0960-894X(97)00031-0 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine