Compound Detail
CHEMBL1258162
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(=O)N1CCN(c2cc(Br)c3nc(C(=O)NCc4ccc(F)cc4)c(O)c(=O)n3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL1258162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVEADFUBEJNYMC-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
518.3
MW (Da)
1.90
ALogP
7
HBA
2
HBD
107.2
PSA (Ų)
0.55
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.1
IC50 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.1 | 7.75 | 8.0 | 2 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 8.0 | nM | 8.1 | Antiviral activity against HIV1 NL4-3 infected in human Hut78 cells assessed as ... | 20727748 |
| Human immunodeficiency virus 1 | EC50 | = | 40.0 | nM | 7.4 | Antiviral activity against HIV1 NL4-3 infected in human Hut78 cells assessed as ... | 20727748 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 110.0 | nM | 6.96 | Inhibition of HIV1 integrase 3'-strand transfer | 20727748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20727748 | 10.1016/j.bmcl.2010.07.079 | Human immunodeficiency virus 1 | 2 |
| 20727748 | 10.1016/j.bmcl.2010.07.079 | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine