Compound Detail
CHEMBL1258278
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CN1CCN(c2cc(N3CCN(C)S3(=O)=O)c3nc(C(=O)NCc4ccc(F)cc4)c(O)c(=O)n3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL1258278 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKLKIRWIJMFPIV-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
545.6
MW (Da)
0.22
ALogP
9
HBA
2
HBD
130.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.52 | 8.46 | 3.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 3.0 | nM | 8.52 | Antiviral activity against HIV1 NL4-3 infected in human Hut78 cells assessed as ... | 20727748 |
| Human immunodeficiency virus 1 | EC50 | = | 4.0 | nM | 8.4 | Antiviral activity against HIV1 NL4-3 infected in human Hut78 cells assessed as ... | 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