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Compound Detail

CHEMBL305838

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Cc1cc(C#N)cc(C)c1Nc1ncnc(Nc2ccc(C#N)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL305838
Phase Preclinical
Structure Type MOL
InChI Key SRWPURYQLUYTFE-UHFFFAOYSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
3.72
ALogP
7
HBA
2
HBD
110.3
PSA (Ų)
0.74
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 C19H15N7
MW 341.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.31

Activity Summary

IC50 7 meas. best 9.0
EC50 5 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.0 7.66 1.0 5
MT4
CHEMBL388
 EC50 9.0 7.66 1.0 5
MT4
CHEMBL388
 IC50 6.9 6.25 126.0 2

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 = 1.0 nM 9.0 Inhibitory activity against LAI 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 K103N replicatio... 15771411
Human immunodeficiency virus 1 IC50 = 8.0 nM 8.1 Inhibitory activity against 103N strain of HIV-I in MT-4 cell was determined 11527704
MT4 EC50 = 50.0 nM 7.3 Effective concentration of the compound to inhibit HIV-1 mutant Y181C replicatio... 15771411
MT4 EC50 = 50.0 nM 7.3 Effective concentration of the compound to inhibit HIV-1 mutant Y188L replicatio... 15771411
Human immunodeficiency virus 1 IC50 = 50.0 nM 7.3 Inhibitory activity against 181C strain of HIV-I in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 50.0 nM 7.3 Inhibitory activity against 188L strain of HIV-1 in MT-4 cell was determined 11527704
MT4 IC50 = 126.0 nM 6.9 Inhibitory activity against 103N strain and 181C strain of HIV-I in MT-4 cell wa... 11527704
MT4 EC50 = 250.0 nM 6.6 Effective concentration of the compound to inhibit HIV-1 mutant L100I replicatio... 15771411
Human immunodeficiency virus 1 IC50 = 251.0 nM 6.6 Inhibitory activity against 100I strain of HIV-I in MT-4 cell was determined 11527704
MT4 IC50 = 2510.0 nM 5.6 Inhibitory activity against 100I strain and 103N strain of HIV-I in MT-4 cell wa... 11527704

Literature References

PubMed DOI Target Context # Activities
15771411 10.1021/jm040127p MT4 7
11527704 10.1016/s0960-894x(01)00411-5 Human immunodeficiency virus 1 5
11527704 10.1016/s0960-894x(01)00411-5 MT4 2

Data from ChEMBL 36 via Core Engine