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Compound Detail

CHEMBL5188535

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Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(C#N)cc(-c4ccc(F)cc4)c3)c2=O)n[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5188535
Phase Preclinical
Structure Type MOL
InChI Key CHBNDXDPYSNWPS-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

485.4
MW (Da)
3.81
ALogP
7
HBA
1
HBD
105.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H15F4N5O3
MW 485.40
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.44

Activity Summary

EC50 7 meas. best 7.38
IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.38 6.6286 42.0 7
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 42.0 nM 7.38 Antiviral activity against HIV-1 K103N mutant infected in human MT4 cells assess... 35797898
Human immunodeficiency virus 1 EC50 = 53.0 nM 7.28 Antiviral activity against HIV-1 IIIB infected in human MT4 cells assessed as re... 35797898
Human immunodeficiency virus 1 EC50 = 88.0 nM 7.06 Antiviral activity against HIV-1 L100I mutant infected in human MT4 cells assess... 35797898
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 110.0 nM 6.96 Inhibition of wild type HIV-1 Reverse transcriptase 35797898
Human immunodeficiency virus 1 EC50 = 120.0 nM 6.92 Antiviral activity against HIV-1 E138K mutant infected in human MT4 cells assess... 35797898
Human immunodeficiency virus 1 EC50 = 340.0 nM 6.47 Antiviral activity against HIV-1 Y181C mutant infected in human MT4 cells assess... 35797898
Human immunodeficiency virus 1 EC50 = 1460.0 nM 5.84 Antiviral activity against HIV-1 K103N-Y181C mutant infected in human MT4 cells ... 35797898
Human immunodeficiency virus 1 EC50 = 3560.0 nM 5.45 Antiviral activity against HIV-1 Y188L 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