Compound Detail
CHEMBL312930
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O=C1N(Cc2cccc(Cl)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL312930 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUJGJNYAFLLTGY-ZRTHHSRSSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
575.5
MW (Da)
6.38
ALogP
3
HBA
2
HBD
64.0
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.05 | 9.05 | 0.9 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 300.0 | nM | 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 | = | 0.89 | nM | 9.05 | Inhibitory activity against HIV-1 protease | 8784449 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.89 | nM | 9.05 | 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 |
| 9925730 | 10.1021/jm980369n | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine