Compound Detail
CHEMBL81396
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CCNC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NCC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL81396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHEIBOKBLUFHEF-NWJWHWDBSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
648.8
MW (Da)
4.57
ALogP
5
HBA
4
HBD
122.2
PSA (Ų)
0.18
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 9.68 | 9.68 | 0.2 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.21 | nM | 9.68 | Inhibition of HIV-1 protease | 9925730 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.21 | nM | 9.68 | Inhibitory activity against HIV-1 protease | 8863807 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.21 | nM | 9.68 | Binding affinity for HIV-1 protease | 8863807 |
| Human immunodeficiency virus type 1 protease | Ki | = | 0.21 | nM | 9.68 | Inhibitory activity against HIV protease | 9632373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8863807 | 10.1021/jm9602773 | Human immunodeficiency virus type 1 protease | 2 |
| 9925730 | 10.1021/jm980369n | Human immunodeficiency virus type 1 protease | 1 |
| 8863807 | 10.1021/jm9602773 | Human immunodeficiency virus 1 | 1 |
| 8863807 | 10.1021/jm9602773 | No relevant target | 1 |
| 9632373 | 10.1021/jm980103g | Human immunodeficiency virus type 1 protease | 1 |
| 9632373 | 10.1021/jm980103g | MT2 | 1 |
Data from ChEMBL 36 via Core Engine