Compound Detail
CHEMBL290847
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CN(Cc1ccccn1)C(=O)[C@H]1[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]2[C@H](C(=O)N(C)Cc3ccccn3)C2(C)C)C1(C)C
Basic Information
| ChEMBL ID | CHEMBL290847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHPQBOLXMJUPEF-WIGWXFGNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
789.0
MW (Da)
3.81
ALogP
8
HBA
4
HBD
165.1
PSA (Ų)
0.13
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 7.1 | 7.1 | 80.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 80.0 | nM | 7.1 | Inhibitory activity was measured against wild-type HIV-1 protease | 9572884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9572884 | 10.1021/jm980033d | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine