Compound Detail
CHEMBL35860
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O=C1N(Cc2ccc(O)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL35860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCDGAESMEYQMIE-ZRTHHSRSSA-N |
1
Targets
3
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
4.48
ALogP
5
HBA
4
HBD
104.5
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.92 | 9.92 | 0.1 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 390.0 | nM | Rattus norvegicus |
| F | 22.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.12 | nM | 9.92 | Inhibitory activity against HIV-1 protease | 8784449 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.12 | nM | 9.92 | Binding affinity for HIV-1 protease enzyme was measured by using fluorescent pep... | 9554878 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.12 | nM | 9.92 | Inhibition of HIV-1 protease | 9925730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8784449 | 10.1021/jm9602571 | Human immunodeficiency virus type 1 protease | 1 |
| 8784449 | 10.1021/jm9602571 | Human immunodeficiency virus 1 | 1 |
| 8784449 | 10.1021/jm9602571 | Rattus norvegicus | 1 |
| 8784449 | 10.1021/jm9602571 | ADMET | 1 |
| 9554878 | 10.1021/jm970524i | Human immunodeficiency virus type 1 protease | 1 |
| 9554878 | 10.1021/jm970524i | Human immunodeficiency virus 1 | 1 |
| 9925730 | 10.1021/jm980369n | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine