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Compound Detail

CHEMBL5207715

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Cn1c(Cn2ccc(C(F)(F)F)c(Oc3ccc(-c4ccc(F)c(C#N)c4)c(F)c3)c2=O)n[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5207715
Phase Preclinical
Structure Type MOL
InChI Key POSXYKPTWLVFLI-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

503.4
MW (Da)
3.95
ALogP
7
HBA
1
HBD
105.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H14F5N5O3
MW 503.39
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.38

Activity Summary

EC50 8 meas. best 6.05
IC50 1 meas. best 5.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.05 5.1313 890.0 8
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.95 5.95 1120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 890.0 nM 6.05 Antiviral activity against HIV-1 IIIB infected in human MT4 cells assessed as re... 35797898
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1120.0 nM 5.95 Inhibition of wild type HIV-1 Reverse transcriptase 35797898
Human immunodeficiency virus 1 EC50 = 1510.0 nM 5.82 Antiviral activity against HIV-1 E138K mutant infected in human MT4 cells assess... 35797898
Human immunodeficiency virus 1 EC50 = 1750.0 nM 5.76 Antiviral activity against HIV-1 L100I mutant infected in human MT4 cells assess... 35797898
Human immunodeficiency virus 1 EC50 = 2140.0 nM 5.67 Antiviral activity against HIV-1 K103N mutant infected in human MT4 cells assess... 35797898
Human immunodeficiency virus 1 EC50 = 22270.0 nM 4.65 Antiviral activity against HIV-1 Y181C mutant infected in human MT4 cells assess... 35797898
Human immunodeficiency virus 1 EC50 = 41430.0 nM 4.38 Antiviral activity against HIV-1 Y188L mutant infected in human MT4 cells assess... 35797898
Human immunodeficiency virus 1 EC50 = 42350.0 nM 4.37 Antiviral activity against HIV-1 F227L-V106A mutant infected in human MT4 cells ... 35797898
Human immunodeficiency virus 1 EC50 = 44810.0 nM 4.35 Antiviral activity against HIV-1 K103N-Y181C mutant infected in human MT4 cells ... 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