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Compound Detail

CHEMBL73008

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Cc1cc(C)c(Oc2ncnc(Nc3ccc(C#N)cc3)n2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL73008
Phase Preclinical
Structure Type MOL
InChI Key QNDPLYPIHCKRQY-UHFFFAOYSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
4.20
ALogP
6
HBA
1
HBD
83.7
PSA (Ų)
0.77
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 C19H17N5O
MW 331.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.33

Activity Summary

EC50 7 meas. best 9.22
IC50 5 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.22 8.068 0.6 5
MT4
CHEMBL388
 EC50 9.22 7.5471 0.6 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 0.6 nM 9.22 Effective concentration of the compound to inhibit HIV-1 mutant LAI replication ... 15771411
Human immunodeficiency virus 1 IC50 = 0.6 nM 9.22 Inhibitory activity against LAI strain of HIV-I in MT-4 cell was determined 11527704
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 = 20.0 nM 7.7 Effective concentration of the compound to inhibit HIV-1 mutant L100I replicatio... 15771411
MT4 EC50 = 20.0 nM 7.7 Effective concentration of the compound to inhibit HIV-1 mutant Y181C replicatio... 15771411
Human immunodeficiency virus 1 IC50 = 20.0 nM 7.7 Inhibitory activity against 100I strain of HIV-I in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 20.0 nM 7.7 Inhibitory activity against 181C strain of HIV-I in MT-4 cell was determined 11527704
MT4 EC50 = 63.0 nM 7.2 Effective concentration of the compound to inhibit HIV-1 mutant Y188L replicatio... 15771411
Human immunodeficiency virus 1 IC50 = 63.0 nM 7.2 Inhibitory activity against 188L strain of HIV-1 in MT-4 cell was determined 11527704
MT4 EC50 = 130.0 nM 6.89 Effective concentration of the compound to inhibit HIV-1 mutant K103N+Y181C repl... 15771411
MT4 EC50 = 2500.0 nM 5.6 Effective concentration of the compound to inhibit HIV-1 mutant L100I+K103N repl... 15771411

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