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Compound Detail

CHEMBL72335

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Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL72335
Phase Preclinical
Structure Type MOL
InChI Key GQMQZXHAMCLBEK-UHFFFAOYSA-N
3
Targets
30
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
4.37
ALogP
6
HBA
1
HBD
94.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15N5O
MW 341.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.36

Activity Summary

IC50 23 meas. best 8.96
EC50 7 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 EC50 9.0 7.5629 1.0 7
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.96 7.6544 1.1 9
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.96 7.5643 1.1 14

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 1.0 nM 9.0 Effective concentration of the compound to inhibit HIV-1 mutant LAI replication ... 15771411
Human immunodeficiency virus 1 IC50 = 1.1 nM 8.96 Inhibitory activity against LAI strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus 1 IC50 = 1.1 nM 8.96 Antiviral activity against wild type HIV1 22268494
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1.1 nM 8.96 Inhibition of HIV1 LAI reverse transcriptase infected in human MT4 cells assesse... 30223123
Human immunodeficiency virus 1 IC50 = 2.7 nM 8.57 Inhibitory activity against 103N strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus 1 IC50 = 2.7 nM 8.57 Antiviral activity against HIV1 harboring reverse transcriptase K103N mutant 22268494
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2.7 nM 8.57 Inhibition of HIV1 reverse transcriptase K103N mutant infected in human MT4 cell... 30223123
MT4 EC50 = 3.0 nM 8.52 Effective concentration of the compound to inhibit HIV-1 mutant K103N replicatio... 15771411
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 9.0 nM 8.05 Competitive inhibition of C-Terminal histidine-tagged wild type heterodimeric HI... 23659183
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 13.0 nM 7.89 Competitive inhibition of C-Terminal histidine-tagged wild type heterodimeric HI... 23659183
Human immunodeficiency virus 1 IC50 = 19.0 nM 7.72 Inhibitory activity against 188L strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 19.0 nM 7.72 Inhibition of HIV1 reverse transcriptase Y188L mutant infected in human MT4 cell... 30223123
Human immunodeficiency virus 1 IC50 = 19.0 nM 7.72 Antiviral activity against HIV1 harboring reverse transcriptase Y188L mutant 22268494
MT4 EC50 = 19.0 nM 7.72 Effective concentration of the compound to inhibit HIV-1 mutant Y188L replicatio... 15771411
MT4 EC50 = 37.0 nM 7.43 Effective concentration of the compound to inhibit HIV-1 mutant Y181C replicatio... 15771411
Human immunodeficiency virus 1 IC50 = 37.0 nM 7.43 Inhibitory activity against 181C strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus 1 IC50 = 37.0 nM 7.43 Antiviral activity against HIV1 harboring reverse transcriptase Y181C mutant 22268494
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 37.0 nM 7.43 Inhibition of HIV1 reverse transcriptase Y181C mutant infected in human MT4 cell... 30223123
MT4 EC50 = 73.0 nM 7.14 Effective concentration of the compound to inhibit HIV-1 mutant L100I replicatio... 15771411
Human immunodeficiency virus 1 IC50 = 73.0 nM 7.14 Inhibitory activity against 100I strain of HIV-I in MT-4 cells 11527705

Literature References

PubMed DOI Target Context # Activities
11527705 10.1016/s0960-894x(01)00412-7 Human immunodeficiency virus 1 7
15771411 10.1021/jm040127p MT4 7
22268494 10.1021/jm200990c 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
23659183 10.1021/jm400160s Human immunodeficiency virus type 1 reverse transcriptase 2
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