Compound Detail
CHEMBL335935
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COc1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ccccn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL335935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHYBBXBBDLLGIU-PASMDFPHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
656.8
MW (Da)
5.72
ALogP
6
HBA
3
HBD
115.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 10.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 10.33 | 10.33 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.047 | nM | 10.33 | Affinity against HIV protease | 9406598 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9406598 | 10.1021/jm970288b | Human immunodeficiency virus type 1 protease | 2 |
| 9406598 | 10.1021/jm970288b | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine