Compound Detail
CHEMBL306640
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CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C1(O)CCN([C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1
Basic Information
| ChEMBL ID | CHEMBL306640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BANXBIPCXMRHJA-RACKDBBVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
599.8
MW (Da)
4.34
ALogP
6
HBA
4
HBD
111.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 5.84 | 5.84 | 1460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 1460.0 | nM | 5.84 | Inhibition of human immunodeficiency virus type 1 (HIV-1) protease | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80071-2 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine