Compound Detail
CHEMBL96645
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CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccsc3s2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL96645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVWSACNCBBMPIU-HNPDWQJRSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
675.9
MW (Da)
4.14
ALogP
9
HBA
4
HBD
118.0
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 9.92 | 9.92 | 0.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 7294.0 | nM | 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 | IC50 | = | 0.12 | nM | 9.92 | Inhibition of HIV-1 protease in vitro. | 10978186 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 0.12 | nM | 9.92 | Inhibition of Human Immunodeficiency virus-1 protease | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10978186 | 10.1021/jm9903848 | Human immunodeficiency virus type 1 protease | 2 |
| - | 10.1016/S0960-894X(01)80592-8 | Human immunodeficiency virus type 1 protease | 1 |
| - | 10.1016/S0960-894X(01)80592-8 | Human immunodeficiency virus | 1 |
| - | 10.1016/S0960-894X(01)80592-8 | No relevant target | 1 |
| - | 10.1016/S0960-894X(01)80592-8 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine