Compound Detail
CHEMBL550220
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
COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL550220 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAWOLVVGBUHQJA-HXUWFJFHSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
461.9
MW (Da)
4.67
ALogP
5
HBA
2
HBD
88.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.24
EC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 8.24 | 6.74 | 5.8 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 5.754 | nM | 8.24 | Inhibition of HIV-1 integrase | 20488589 |
| Human immunodeficiency virus 1 | EC50 | = | 600.0 | nM | 6.22 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... | 19719237 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 5800.0 | nM | 5.24 | Inhibition of HIV1 integrase strand transfer activity | 19719237 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19719237 | 10.1021/jm900460z | Unchecked | 1 |
| 19719237 | 10.1021/jm900460z | Human immunodeficiency virus type 1 integrase | 1 |
| 19719237 | 10.1021/jm900460z | Human immunodeficiency virus 1 | 1 |
| 19719237 | 10.1021/jm900460z | MT4 | 1 |
| 20488589 | 10.1016/j.ejmech.2010.04.030 | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine