Compound Detail
CHEMBL296111
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N#Cc1cccc(CN2C(=O)N(Cc3cccc(C#N)c3)[C@@H](Cc3ccccc3)[C@@H](O)[C@@H]2CCc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL296111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHLVDKMRDDJFBG-AFEGWXKPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
540.7
MW (Da)
5.84
ALogP
4
HBA
1
HBD
91.4
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 8000.0 | nM | 5.1 | Binding affinity against HIV protease | 9171880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9171880 | 10.1021/jm970081i | Human immunodeficiency virus type 1 protease | 1 |
| 9171880 | 10.1021/jm970081i | Human immunodeficiency virus type 1 (RF/HAT ISOLATE) | 1 |
Data from ChEMBL 36 via Core Engine