Compound Detail
CHEMBL206031
BRECANAVIR 🧪 Phase II
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🧪 Phase II
Cc1nc(COc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)cs1
Basic Information
| ChEMBL ID | CHEMBL206031 |
| Name | BRECANAVIR |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | JORVRJNILJXMMG-OLNQLETPSA-N |
4
Targets
29
Activities
3
Assay Types
21
PK Parameters
20
Publications
6
Known Names
2
Indications
1
Mechanisms
Molecular Properties
703.8
MW (Da)
3.87
ALogP
12
HBA
2
HBD
155.0
PSA (Ų)
0.25
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease inhibitor | INHIBITOR | Human immunodeficiency virus type 1 protease | ✓ | ✓ |
Indications
HIV Infections HIV Infections
Activity Summary
IC50 13 meas. best 9.7
EC50 12 meas. best 9.74
Ki 4 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.74 | 9.0958 | 0.2 | 12 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| MT4 CHEMBL388 | IC50 | 9.66 | 8.8927 | 0.2 | 11 |
| Unchecked CHEMBL612545 | Ki | 6.46 | 6.46 | 350.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 4.62 | 4.62 | 24100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 199.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 1960.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 19.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 5.4 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 65.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 5.626 | nM | Homo sapiens |
| Cmax | 69.9 | nM | Homo sapiens |
| Cmax | 988.86 | nM | Rattus norvegicus |
| F | 62.0 | % | Rattus norvegicus |
| F | 86.0 | % | Canis lupus familiaris |
| F | 10.0 | % | Rattus norvegicus |
| F | 20.0 | % | Canis lupus familiaris |
| T1/2 | 1.1 | hr | Rattus norvegicus |
| T1/2 | 1.2 | hr | Canis lupus familiaris |
| T1/2 | 1.4 | hr | Rattus norvegicus |
| T1/2 | 0.87 | hr | Canis lupus familiaris |
| T1/2 | 2.2 | hr | Rattus norvegicus |
| T1/2 | 0.2 | hr | Rattus norvegicus |
| Tmax | 2.5 | hr | Homo sapiens |
| Tmax | 3.75 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine