Compound Detail
CHEMBL5209417
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Cn1c(Cn2ccc(C(F)(F)F)c(Oc3c(F)cc(-c4cc(F)cc(C#N)c4)cc3F)c2=O)n[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL5209417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDBPRNFBYWFTTK-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
521.4
MW (Da)
4.09
ALogP
7
HBA
1
HBD
105.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.79
IC50 1 meas. best 5.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.79 | 5.57 | 1640.0 | 4 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 5.49 | 5.49 | 3250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 1640.0 | nM | 5.79 | Antiviral activity against HIV-1 IIIB infected in human MT4 cells assessed as re... | 35797898 |
| Human immunodeficiency virus 1 | EC50 | = | 2070.0 | nM | 5.68 | Antiviral activity against HIV-1 K103N mutant infected in human MT4 cells assess... | 35797898 |
| Human immunodeficiency virus 1 | EC50 | = | 2970.0 | nM | 5.53 | Antiviral activity against HIV-1 L100I mutant infected in human MT4 cells assess... | 35797898 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 3250.0 | nM | 5.49 | Inhibition of wild type HIV-1 Reverse transcriptase | 35797898 |
| Human immunodeficiency virus 1 | EC50 | = | 5200.0 | nM | 5.28 | Antiviral activity against HIV-1 E138K mutant infected in human MT4 cells assess... | 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