Compound Detail
CHEMBL4286315
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N#C/C=C/c1cc(F)c(Nc2nc(NCCCN3CCOCC3)nc(Nc3ccc(C#N)cc3)n2)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL4286315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYWDLWBOGLAFJR-HNQUOIGGSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
517.5
MW (Da)
4.18
ALogP
10
HBA
3
HBD
134.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | EC50 | 8.24 | 7.72 | 5.7 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | EC50 | = | 5.7 | nM | 8.24 | Inhibition of HIV1 3B reverse transcriptase infected in human MT2 cells assessed... | 30223123 |
| Human immunodeficiency virus type 1 reverse transcriptase | EC50 | = | 16.0 | nM | 7.8 | Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant infected in h... | 30223123 |
| Human immunodeficiency virus type 1 reverse transcriptase | EC50 | = | 75.0 | nM | 7.12 | Inhibition of HIV1 reverse transcriptase Y181C mutant infected in human MT2 cell... | 30223123 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30223123 | 10.1016/j.ejmech.2018.09.013 | Human immunodeficiency virus type 1 reverse transcriptase | 3 |
Data from ChEMBL 36 via Core Engine