Compound Detail
CHEMBL5196297
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COc1cc(-c2ccc(F)c(C#N)c2)ccc1Oc1c(C(F)(F)F)ccn(Cc2n[nH]c(=O)n2C)c1=O
Basic Information
| ChEMBL ID | CHEMBL5196297 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQKORUMBBCYBDG-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
515.4
MW (Da)
3.82
ALogP
8
HBA
1
HBD
114.9
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 5.36
IC50 1 meas. best 4.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.36 | 4.91 | 4410.0 | 5 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 4.37 | 4.37 | 42470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 4410.0 | nM | 5.36 | Antiviral activity against HIV-1 L100I mutant infected in human MT4 cells assess... | 35797898 |
| Human immunodeficiency virus 1 | EC50 | = | 11220.0 | nM | 4.95 | Antiviral activity against HIV-1 K103N mutant infected in human MT4 cells assess... | 35797898 |
| Human immunodeficiency virus 1 | EC50 | = | 14720.0 | nM | 4.83 | Antiviral activity against HIV-1 Y181C mutant infected in human MT4 cells assess... | 35797898 |
| Human immunodeficiency virus 1 | EC50 | = | 17860.0 | nM | 4.75 | Antiviral activity against HIV-1 IIIB infected in human MT4 cells assessed as re... | 35797898 |
| Human immunodeficiency virus 1 | EC50 | = | 21820.0 | nM | 4.66 | Antiviral activity against HIV-1 E138K mutant infected in human MT4 cells assess... | 35797898 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 42470.0 | nM | 4.37 | Inhibition of wild type HIV-1 Reverse transcriptase | 35797898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35797898 | 10.1016/j.ejmech.2022.114581 | Human immunodeficiency virus 1 | 9 |
| 35797898 | 10.1016/j.ejmech.2022.114581 | MT4 | 1 |
| 35797898 | 10.1016/j.ejmech.2022.114581 | ADMET | 1 |
| 35797898 | 10.1016/j.ejmech.2022.114581 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine