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Compound Detail

CHEMBL439757

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Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL439757
Phase Preclinical
Structure Type MOL
InChI Key GNELAKVSOPMFKN-UHFFFAOYSA-N
2
Targets
21
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

420.3
MW (Da)
5.14
ALogP
6
HBA
1
HBD
94.6
PSA (Ų)
0.63
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 C20H14BrN5O
MW 420.27
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.18

Activity Summary

IC50 14 meas. best 8.85
EC50 7 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 EC50 9.0 8.1343 1.0 7
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.85 8.0971 1.4 14

Pharmacokinetic Data

Parameter Value Units Species
AUC 100.0 ng.hr.mL-1 Rattus norvegicus

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 K103N replicatio... 15771411
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 = 1.4 nM 8.85 Antiviral activity against wild type HIV1 22268494
Human immunodeficiency virus 1 IC50 = 1.4 nM 8.85 Antiviral activity against HIV1 harboring reverse transcriptase K103N mutant 22268494
Human immunodeficiency virus 1 IC50 = 1.4 nM 8.85 Inhibitory activity against 103N strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus 1 IC50 = 1.4 nM 8.85 Inhibitory activity against LAI strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus 1 IC50 = 5.9 nM 8.23 Inhibitory activity against 188L strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus 1 IC50 = 5.9 nM 8.23 Antiviral activity against HIV1 harboring reverse transcriptase Y188L mutant 22268494
MT4 EC50 = 6.0 nM 8.22 Effective concentration of the compound to inhibit HIV-1 mutant Y188L replicatio... 15771411
Human immunodeficiency virus 1 IC50 = 6.6 nM 8.18 Inhibitory activity against 100I strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus 1 IC50 = 6.6 nM 8.18 Antiviral activity against HIV1 harboring reverse transcriptase L100I mutant 22268494
MT4 EC50 = 7.0 nM 8.15 Effective concentration of the compound to inhibit HIV-1 mutant L100I replicatio... 15771411
MT4 EC50 = 22.0 nM 7.66 Effective concentration of the compound to inhibit HIV-1 mutant Y181C replicatio... 15771411
Human immunodeficiency virus 1 IC50 = 22.0 nM 7.66 Inhibitory activity against 181C strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus 1 IC50 = 22.0 nM 7.66 Antiviral activity against HIV1 harboring reverse transcriptase Y181C mutant 22268494
MT4 EC50 = 25.0 nM 7.6 Effective concentration of the compound to inhibit HIV-1 mutant K103N+Y181C repl... 15771411
Human immunodeficiency virus 1 IC50 = 25.0 nM 7.6 Inhibitory activity against 103N strain and 181C strain of HIV-I in MT-4 cells 11527705
Human immunodeficiency virus 1 IC50 = 25.0 nM 7.6 Antiviral activity against HIV1 harboring reverse transcriptase K103N/Y181C muta... 22268494
MT4 EC50 = 49.0 nM 7.31 Effective concentration of the compound to inhibit HIV-1 mutant L100I+K103N repl... 15771411
Human immunodeficiency virus 1 IC50 = 49.0 nM 7.31 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
22268494 10.1021/jm200990c Human immunodeficiency virus 1 7
15771441 10.1021/jm049439i 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

Data from ChEMBL 36 via Core Engine