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Compound Detail

CHEMBL72242

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CC(=O)Nc1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL72242
Phase Preclinical
Structure Type MOL
InChI Key KCCUCWCDLCVQBS-UHFFFAOYSA-N
2
Targets
14
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
4.33
ALogP
7
HBA
2
HBD
123.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18N6O2
MW 398.43
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.24

Activity Summary

IC50 14 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.72 7.7886 1.9 7
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.72 7.7886 1.9 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 1.9 nM 8.72 Inhibitory activity against LAI strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1.9 nM 8.72 Inhibition of HIV1 LAI reverse transcriptase infected in human MT4 cells assesse... 30223123
Human immunodeficiency virus 1 IC50 = 3.3 nM 8.48 Inhibitory activity against 103N strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3.3 nM 8.48 Inhibition of HIV1 reverse transcriptase K103N mutant infected in human MT4 cell... 30223123
Human immunodeficiency virus 1 IC50 = 8.4 nM 8.08 Inhibitory activity against 188L strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 8.4 nM 8.08 Inhibition of HIV1 reverse transcriptase Y188L mutant infected in human MT4 cell... 30223123
Human immunodeficiency virus 1 IC50 = 30.0 nM 7.52 Inhibitory activity against 181C strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus 1 IC50 = 30.0 nM 7.52 Inhibitory activity against 103N strain and 181C strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 30.0 nM 7.52 Inhibition of HIV1 reverse transcriptase Y181C mutant infected in human MT4 cell... 30223123
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 30.0 nM 7.52 Inhibition of HIV1 reverse transcriptase K103N/Y188C double mutant infected in h... 30223123
Human immunodeficiency virus 1 IC50 = 31.0 nM 7.51 Inhibitory activity against 100I strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 31.0 nM 7.51 Inhibition of HIV1 reverse transcriptase L100I mutant infected in human MT4 cell... 30223123
Human immunodeficiency virus 1 IC50 = 205.0 nM 6.69 Inhibitory activity against 100I strain and 103N strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 205.0 nM 6.69 Inhibition of HIV1 reverse transcriptase L100I/K103N double mutant infected in h... 30223123

Literature References

PubMed DOI Target Context # Activities
11527705 10.1016/s0960-894x(01)00412-7 Human immunodeficiency virus 1 7
30223123 10.1016/j.ejmech.2018.09.013 Human immunodeficiency virus type 1 reverse transcriptase 7
18457904 10.1016/j.ejmech.2008.03.021 Human immunodeficiency virus type 1 reverse transcriptase 4
17583387 10.1016/j.ejmech.2007.04.005 Unchecked 1
17583387 10.1016/j.ejmech.2007.04.005 No relevant target 1
18457904 10.1016/j.ejmech.2008.03.021 No relevant target 1

Data from ChEMBL 36 via Core Engine