Compound Detail
CHEMBL355782
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O=C1N(Cc2ccccc2)[C@H](CCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](CCCc2ccccc2)N1Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL355782 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCZZRLMYGNFQOV-NWJWHWDBSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
562.8
MW (Da)
6.63
ALogP
3
HBA
2
HBD
64.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.0
Ki 1 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 6.24 | 6.24 | 570.0 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 570.0 | nM | 6.24 | Binding affinity against HIV-1 protease | 9083477 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 10000.0 | nM | 5.0 | Inhibition concentration against HIV-1 protease | 9083477 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9083477 | 10.1021/jm960728j | Human immunodeficiency virus type 1 protease | 3 |
Data from ChEMBL 36 via Core Engine