Compound Detail
CHEMBL78674
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Nc1ccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc1-n1cccn1
Basic Information
| ChEMBL ID | CHEMBL78674 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WENSXXFBLAFVRJ-NWJWHWDBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
627.8
MW (Da)
4.71
ALogP
7
HBA
4
HBD
136.5
PSA (Ų)
0.17
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 10.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 10.35 | 10.35 | 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 | = | 0.045 | nM | 10.35 | Inhibitory activity against HIV protease | 9632373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9632373 | 10.1021/jm980103g | Human immunodeficiency virus type 1 protease | 4 |
| 9632373 | 10.1021/jm980103g | MT2 | 1 |
Data from ChEMBL 36 via Core Engine