Compound Detail
CHEMBL4743665
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)C[C@H]1C2CO[C@H]3OC[C@@H]1C3C2)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
Basic Information
| ChEMBL ID | CHEMBL4743665 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDFWTUGFCVLPRW-CIAZQZGBSA-N |
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
704.9
MW (Da)
4.53
ALogP
9
HBA
3
HBD
130.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 10.41
Ki 1 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 10.52 | 10.52 | 0.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 10.41 | 9.4533 | 0.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 0.03 | nM | 10.52 | Inhibition of HIV1 protease by fluorescence based assay | 33062180 |
| Human immunodeficiency virus 1 | IC50 | = | 0.039 | nM | 10.41 | Antiviral activity against HIV1 DRVR P30 infected in human MT4 cells incubated f... | 33062180 |
| Human immunodeficiency virus 1 | IC50 | = | 0.079 | nM | 10.1 | Antiviral activity against HIV1 LAI infected in human MT2 cells incubated for 7 ... | 33062180 |
| Human immunodeficiency virus 1 | IC50 | = | 14.0 | nM | 7.85 | Antiviral activity against HIV1 DRVR P51 infected in human MT4 cells incubated f... | 33062180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33062180 | 10.1021/acsmedchemlett.9b00670 | Human immunodeficiency virus 1 | 7 |
| 33062180 | 10.1021/acsmedchemlett.9b00670 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine