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Compound Detail

CHEMBL71882

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Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2Br)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71882
Phase Preclinical
Structure Type MOL
InChI Key XWKZZWVTKKGHMR-UHFFFAOYSA-N
2
Targets
14
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

408.3
MW (Da)
5.52
ALogP
5
HBA
2
HBD
73.6
PSA (Ų)
0.59
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18BrN5
MW 408.30
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.49

Activity Summary

EC50 7 meas. best 8.22
IC50 7 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.26 7.4829 5.5 7
MT4
CHEMBL388
 EC50 8.22 7.4786 6.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 5.5 nM 8.26 Inhibitory activity against LAI strain of HIV-I in MT-4 cells 11527705
MT4 EC50 = 6.0 nM 8.22 Effective concentration of the compound to inhibit HIV-1 mutant LAI replication ... 15771411
MT4 EC50 = 7.0 nM 8.15 Effective concentration of the compound to inhibit HIV-1 mutant K103N replicatio... 15771411
Human immunodeficiency virus 1 IC50 = 7.3 nM 8.14 Inhibitory activity against 103N strain of HIV-I in MT-4 cells 11527705
MT4 EC50 = 11.0 nM 7.96 Effective concentration of the compound to inhibit HIV-1 mutant L100I replicatio... 15771411
Human immunodeficiency virus 1 IC50 = 11.0 nM 7.96 Inhibitory activity against 100I strain of HIV-I in MT-4 cells 11527705
MT4 EC50 = 27.0 nM 7.57 Effective concentration of the compound to inhibit HIV-1 mutant Y188L replicatio... 15771411
Human immunodeficiency virus 1 IC50 = 27.0 nM 7.57 Inhibitory activity against 188L strain of HIV-I in MT-4 cells 11527705
MT4 EC50 = 36.0 nM 7.44 Effective concentration of the compound to inhibit HIV-1 mutant Y181C replicatio... 15771411
Human immunodeficiency virus 1 IC50 = 36.0 nM 7.44 Inhibitory activity against 181C strain of HIV-I in MT-4 cells 11527705
MT4 EC50 = 280.0 nM 6.55 Effective concentration of the compound to inhibit HIV-1 mutant K103N+Y181C repl... 15771411
Human immunodeficiency virus 1 IC50 = 283.0 nM 6.55 Inhibitory activity against 103N strain and 181C strain of HIV-I in MT-4 cells 11527705
MT4 EC50 = 350.0 nM 6.46 Effective concentration of the compound to inhibit HIV-1 mutant L100I+K103N repl... 15771411
Human immunodeficiency virus 1 IC50 = 348.0 nM 6.46 Inhibitory activity against 100I strain and 103N 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
17583387 10.1016/j.ejmech.2007.04.005 Unchecked 1
17583387 10.1016/j.ejmech.2007.04.005 No relevant target 1

Data from ChEMBL 36 via Core Engine