Compound Detail
CHEMBL4530139
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N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(CC(=O)Nc3ccc([N+](=O)[O-])cc3)c2=O)c1
Basic Information
| ChEMBL ID | CHEMBL4530139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBVRZYJSAUKXCO-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
492.8
MW (Da)
4.73
ALogP
7
HBA
1
HBD
127.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.85
IC50 1 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 5.9 | 5.9 | 1270.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 1270.0 | nM | 5.9 | Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as reduc... | 30606670 |
| Human immunodeficiency virus 1 | EC50 | = | 1400.0 | nM | 5.85 | Antiviral activity against wild type HIV1 3B infected in human MT4 cells assesse... | 30606670 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30606670 | 10.1016/j.bmc.2018.12.039 | Human immunodeficiency virus 1 | 3 |
| 30606670 | 10.1016/j.bmc.2018.12.039 | Unchecked | 3 |
| 30606670 | 10.1016/j.bmc.2018.12.039 | MT4 | 1 |
| 30606670 | 10.1016/j.bmc.2018.12.039 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine