Compound Detail
CHEMBL416885
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CC(C)C[C@@H]1[C@H](O)[C@@H](O)[C@@H](CC(C)C)N(Cc2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)C(=O)N1Cc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1
Basic Information
| ChEMBL ID | CHEMBL416885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLRXMFAOSDZYQZ-RNATXAOGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
756.9
MW (Da)
6.93
ALogP
7
HBA
6
HBD
179.6
PSA (Ų)
0.08
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.52 | 9.52 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.3 | nM | 9.52 | Inhibition of human immunodeficiency virus (HIV) protease isolated enzyme assay | 9871711 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871711 | 10.1016/s0960-894x(98)00175-9 | Human immunodeficiency virus 1 | 3 |
| 9871711 | 10.1016/s0960-894x(98)00175-9 | Human immunodeficiency virus type 1 protease | 1 |
| 9871711 | 10.1016/s0960-894x(98)00175-9 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine