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Compound Detail

CHEMBL305803

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Cc1cc(C)c(Oc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL305803
Phase Preclinical
Structure Type MOL
InChI Key FOAAECKTFHPTHX-UHFFFAOYSA-N
2
Targets
14
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
4.81
ALogP
5
HBA
1
HBD
70.8
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 C20H18N4O
MW 330.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.48

Activity Summary

EC50 7 meas. best 8.52
IC50 7 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.54 7.2071 2.9 7
MT4
CHEMBL388
 EC50 8.52 7.2043 3.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 2.9 nM 8.54 Inhibitory activity against LAI strain of HIV-I in MT-4 cells 11527705
MT4 EC50 = 3.0 nM 8.52 Effective concentration of the compound to inhibit HIV-1 mutant LAI replication ... 15771411
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 cells 11527705
MT4 EC50 = 22.0 nM 7.66 Effective concentration of the compound to inhibit HIV-1 mutant L100I replicatio... 15771411
Human immunodeficiency virus 1 IC50 = 22.0 nM 7.66 Inhibitory activity against 100I strain of HIV-I in MT-4 cells 11527705
MT4 EC50 = 38.0 nM 7.42 Effective concentration of the compound to inhibit HIV-1 mutant Y181C replicatio... 15771411
Human immunodeficiency virus 1 IC50 = 38.0 nM 7.42 Inhibitory activity against 181C strain of HIV-I in MT-4 cells 11527705
MT4 EC50 = 55.0 nM 7.26 Effective concentration of the compound to inhibit HIV-1 mutant Y188L replicatio... 15771411
Human immunodeficiency virus 1 IC50 = 55.0 nM 7.26 Inhibitory activity against 188L strain of HIV-I in MT-4 cells 11527705
MT4 EC50 = 1100.0 nM 5.96 Effective concentration of the compound to inhibit HIV-1 mutant K103N+Y181C repl... 15771411
Human immunodeficiency virus 1 IC50 = 1100.0 nM 5.96 Inhibitory activity against 103N strain and 181C strain of HIV-I in MT-4 cells 11527705
MT4 EC50 = 8200.0 nM 5.09 Effective concentration of the compound to inhibit HIV-1 mutant L100I+K103N repl... 15771411
Human immunodeficiency virus 1 IC50 = 8200.0 nM 5.09 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
18457904 10.1016/j.ejmech.2008.03.021 Human immunodeficiency virus type 1 reverse transcriptase 4
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