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Compound Detail

CHEMBL5191658

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Cc1cc(Oc2c(C(F)(F)F)ccn(Cc3n[nH]c(=O)n3C)c2=O)ccc1-c1cccc(C#N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5191658
Phase Preclinical
Structure Type MOL
InChI Key XEBVNTAGVSTGSU-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

481.4
MW (Da)
3.98
ALogP
7
HBA
1
HBD
105.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18F3N5O3
MW 481.43
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.33

Activity Summary

EC50 7 meas. best 6.16
IC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.16 5.4 700.0 7
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.82 5.82 1530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 700.0 nM 6.16 Antiviral activity against HIV-1 IIIB infected in human MT4 cells assessed as re... 35797898
Human immunodeficiency virus 1 EC50 = 1010.0 nM 6.0 Antiviral activity against HIV-1 E138K mutant infected in human MT4 cells assess... 35797898
Human immunodeficiency virus 1 EC50 = 1340.0 nM 5.87 Antiviral activity against HIV-1 L100I mutant infected in human MT4 cells assess... 35797898
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1530.0 nM 5.82 Inhibition of wild type HIV-1 Reverse transcriptase 35797898
Human immunodeficiency virus 1 EC50 = 2090.0 nM 5.68 Antiviral activity against HIV-1 K103N mutant infected in human MT4 cells assess... 35797898
Human immunodeficiency virus 1 EC50 = 6380.0 nM 5.2 Antiviral activity against HIV-1 Y181C mutant infected in human MT4 cells assess... 35797898
Human immunodeficiency virus 1 EC50 = 33020.0 nM 4.48 Antiviral activity against HIV-1 K103N-Y181C mutant infected in human MT4 cells ... 35797898
Human immunodeficiency virus 1 EC50 = 38810.0 nM 4.41 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