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Compound Detail

CHEMBL71728

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Cc1cc(C)c(Nc2ncnc(Nc3ccc(C#N)cc3)n2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71728
Phase Preclinical
Structure Type MOL
InChI Key SOPKWXMQSHLEKD-UHFFFAOYSA-N
4
Targets
24
Activities
2
Assay Types
1
PK Parameters
16
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
4.16
ALogP
6
HBA
2
HBD
86.5
PSA (Ų)
0.75
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 C19H18N6
MW 330.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.43

Activity Summary

EC50 14 meas. best 9.52
IC50 10 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.52 8.0914 0.3 7
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.52 8.4867 0.3 6
MT4
CHEMBL388
 EC50 9.52 7.8029 0.3 7
MT4
CHEMBL388
 IC50 7.3 6.6 50.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.1 5.1 8010.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.64 4.64 22790.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 8400.0 ng.hr.mL-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.3 nM 9.52 Antiviral activity against wild type HIV1 3B infected in human MT4 cells assesse... 23937980
MT4 EC50 = 0.3 nM 9.52 Effective concentration of the compound to inhibit HIV-1 mutant LAI replication ... 15771411
Human immunodeficiency virus 1 IC50 = 0.3 nM 9.52 Inhibitory activity against LAI strain of HIV-I in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 0.32 nM 9.49 Antiviral activity against HIV1 19112024
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against HIV1 infected in human TZM-bl cells assessed as viral... 25199582
Human immunodeficiency virus 1 EC50 = 2.3 nM 8.64 Antiviral activity against wild type HIV1 3B infected in human MT2 cells assesse... 23937980
MT4 EC50 = 3.0 nM 8.52 Effective concentration of the compound to inhibit HIV-1 mutant K103N replicatio... 15771411
Human immunodeficiency virus 1 IC50 = 3.0 nM 8.52 Inhibitory activity against 103N strain of HIV-I in MT-4 cell was determined 11527704
MT4 EC50 = 8.0 nM 8.1 Effective concentration of the compound to inhibit HIV-1 mutant Y181C replicatio... 15771411
Human immunodeficiency virus 1 EC50 = 8.0 nM 8.1 Antiviral activity against HIV1 3B harboring reverse transcriptase Y181C mutant ... 23937980
Human immunodeficiency virus 1 IC50 = 8.0 nM 8.1 Inhibitory activity against 181C strain of HIV-I in MT-4 cell was determined 11527704
MT4 EC50 = 13.0 nM 7.89 Effective concentration of the compound to inhibit HIV-1 mutant L100I replicatio... 15771411
Human immunodeficiency virus 1 IC50 = 13.0 nM 7.89 Inhibitory activity against 100I strain of HIV-I in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 40.0 nM 7.4 Inhibitory activity against 188L strain of HIV-1 in MT-4 cell was determined 11527704
MT4 EC50 = 40.0 nM 7.4 Effective concentration of the compound to inhibit HIV-1 mutant Y188L replicatio... 15771411
Human immunodeficiency virus 1 EC50 = 47.0 nM 7.33 Antiviral activity against HIV1 3B harboring reverse transcriptase Y181C mutant ... 23937980
MT4 IC50 = 50.0 nM 7.3 Inhibitory activity against 103N strain and 181C strain of HIV-I in MT-4 cell wa... 11527704
Human immunodeficiency virus 1 EC50 = 50.0 nM 7.3 Antiviral activity against HIV1 3B harboring reverse transcriptase K103N/Y181C d... 23937980
MT4 EC50 = 50.0 nM 7.3 Effective concentration of the compound to inhibit HIV-1 mutant K103N+Y181C repl... 15771411
Human immunodeficiency virus 1 EC50 = 90.0 nM 7.05 Antiviral activity against HIV1 3B harboring reverse transcriptase K103N/Y181C d... 23937980

Literature References

PubMed DOI Target Context # Activities
15771411 10.1021/jm040127p MT4 7
23937980 10.1016/j.bmcl.2013.06.091 Human immunodeficiency virus 1 6
11527704 10.1016/s0960-894x(01)00411-5 Human immunodeficiency virus 1 5
11527704 10.1016/s0960-894x(01)00411-5 MT4 2
25199582 10.1016/j.bmc.2014.08.005 ADMET 2
15771441 10.1021/jm049439i ADMET 1
15771441 10.1021/jm049439i No relevant target 1
19112024 10.1016/j.bmc.2008.11.075 Human immunodeficiency virus 1 1
23937980 10.1016/j.bmcl.2013.06.091 MT2 1
23937980 10.1016/j.bmcl.2013.06.091 No relevant target 1
25199582 10.1016/j.bmc.2014.08.005 Trypanosoma brucei brucei 1
25199582 10.1016/j.bmc.2014.08.005 Trypanosoma brucei rhodesiense 1
25199582 10.1016/j.bmc.2014.08.005 Human immunodeficiency virus 1 1
25199582 10.1016/j.bmc.2014.08.005 Trypanosoma cruzi 1
25199582 10.1016/j.bmc.2014.08.005 Leishmania infantum 1
25199582 10.1016/j.bmc.2014.08.005 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine