Compound Detail
CHEMBL2159003
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Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCNCCNCCC[n+]1c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc31)c1cc(N)ccc21.[Cl-].[Cl-]
Basic Information
| ChEMBL ID | CHEMBL2159003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGWLYQZDNFIFRX-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2220965 |
| Active Moiety | CHEMBL2220965 |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
713.0
MW (Da)
7.20
ALogP
6
HBA
6
HBD
135.9
PSA (Ų)
0.03
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 7.97 | 6.2267 | 10.8 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 10.8 | nM | 7.97 | Inhibition of HIV-1 reverse transcriptase using 0.05 ug/mL of Poly(rA).p(dT) (12... | 22695131 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of HIV-1 reverse transcriptase using 25 ug/mL of Poly(rA).p(dT) (12 t... | 22695131 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 8500.0 | nM | 5.07 | Inhibition of HIV-1 reverse transcriptase using 25 ug/mL of Poly(rA).p(dT) (12 t... | 22695131 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22695131 | 10.1016/j.bmcl.2012.05.041 | Human immunodeficiency virus type 1 reverse transcriptase | 4 |
Data from ChEMBL 36 via Core Engine