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Compound Detail

CHEMBL70442

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Cc1cc(C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL70442
Phase Preclinical
Structure Type MOL
InChI Key AVRQNXKPTRWLBE-UHFFFAOYSA-N
3
Targets
30
Activities
2
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
4.32
ALogP
6
HBA
2
HBD
97.4
PSA (Ų)
0.73
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 C20H16N6
MW 340.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.45

Activity Summary

EC50 16 meas. best 9.4
IC50 14 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 9.4 7.8914 0.4 7
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.4 7.8133 0.4 9
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.4 7.8914 0.4 7
MT4
CHEMBL388
 EC50 9.4 7.8871 0.4 7

Pharmacokinetic Data

Parameter Value Units Species
AUC 49300.0 ng.hr.mL-1 Rattus norvegicus
AUC 8200.0 ng.hr.mL-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 0.4 nM 9.4 Effective concentration of the compound to inhibit HIV-1 mutant LAI replication ... 15771411
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 0.4 nM 9.4 Inhibition of HIV1 LAI reverse transcriptase infected in human MT4 cells assesse... 30223123
Human immunodeficiency virus 1 IC50 = 0.4 nM 9.4 Inhibitory activity against LAI strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus 1 EC50 = 0.4 nM 9.4 Effective concentration for the inhibition of wild type human immunodeficiency v... 15771449
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1.9 nM 8.72 Inhibition of HIV1 reverse transcriptase K103N mutant infected in human MT4 cell... 30223123
Human immunodeficiency virus 1 IC50 = 1.9 nM 8.72 Inhibitory activity against 103N strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Effective concentration against human immunodeficiency virus type 1 mutated at 1... 15771449
MT4 EC50 = 2.0 nM 8.7 Effective concentration of the compound to inhibit HIV-1 mutant K103N replicatio... 15771411
Human immunodeficiency virus 1 EC50 = 6.3 nM 8.2 Effective concentration against human immunodeficiency virus type 1 mutated at 1... 15771449
MT4 EC50 = 7.0 nM 8.15 Effective concentration of the compound to inhibit HIV-1 mutant Y181C replicatio... 15771411
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 7.1 nM 8.15 Inhibition of HIV1 reverse transcriptase Y181C mutant infected in human MT4 cell... 30223123
Human immunodeficiency virus 1 IC50 = 7.1 nM 8.15 Inhibitory activity against 181C strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 7.8 nM 8.11 Inhibition of HIV1 reverse transcriptase Y188L mutant infected in human MT4 cell... 30223123
Human immunodeficiency virus 1 IC50 = 7.8 nM 8.11 Inhibitory activity against 188L strain of HIV-I in MT-4 cells 11527705
MT4 EC50 = 8.0 nM 8.1 Effective concentration of the compound to inhibit HIV-1 mutant Y188L replicatio... 15771411
Human immunodeficiency virus 1 EC50 = 7.9 nM 8.1 Effective concentration against human immunodeficiency virus type 1 mutated at 1... 15771449
Human immunodeficiency virus 1 EC50 = 12.6 nM 7.9 Effective concentration against human immunodeficiency virus type 1 mutated at 2... 15771449
Human immunodeficiency virus 1 EC50 = 31.0 nM 7.51 Effective concentration against human immunodeficiency virus type 1 mutated at 1... 15771449
Human immunodeficiency virus 1 EC50 = 31.0 nM 7.51 Effective concentration against human immunodeficiency virus type 1 mutated at 1... 15771449
Human immunodeficiency virus 1 IC50 = 34.0 nM 7.47 Inhibitory activity against 100I strain of HIV-I in MT-4 cells 11527705

Literature References

PubMed DOI Target Context # Activities
15771449 10.1021/jm040838n Human immunodeficiency virus 1 10
11527705 10.1016/s0960-894x(01)00412-7 Human immunodeficiency virus 1 7
15771411 10.1021/jm040127p MT4 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
15771441 10.1021/jm049439i ADMET 2
15771449 10.1021/jm040838n ADMET 1
15771441 10.1021/jm049439i No relevant target 1
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