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Compound Detail

CHEMBL3236715

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Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2[nH]ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3236715
Phase Preclinical
Structure Type MOL
InChI Key PFGKQRWHIVJCSQ-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
4.85
ALogP
6
HBA
2
HBD
110.4
PSA (Ų)
0.52
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 C22H16N6O
MW 380.41
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.07

Activity Summary

EC50 9 meas. best 9.8
IC50 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.8 8.6478 0.2 9
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.8 7.8 16.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.16 nM 9.8 Antiviral activity against HIV-1 harboring wild-type reverse transcriptase 25089812
Human immunodeficiency virus 1 EC50 = 0.53 nM 9.28 Antiviral activity against HIV1 NL4-3 28254696
Human immunodeficiency virus 1 EC50 = 0.9 nM 9.05 Antiviral activity against wild type HIV1 infected in human Hela-JC53 cells asse... 24631361
Human immunodeficiency virus 1 EC50 = 0.9 nM 9.05 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as reduc... 25707013
Human immunodeficiency virus 1 EC50 = 2.9 nM 8.54 Antiviral activity against HIV1 3B expressing wild type reverse transcriptase in... 29534929
Human immunodeficiency virus 1 EC50 = 4.0 nM 8.4 Antiviral activity against HIV-1 harboring RT Y188L mutant 25089812
Human immunodeficiency virus 1 EC50 = 4.5 nM 8.35 Antiviral activity against HIV-1 harboring RT Y181C mutant 25089812
Human immunodeficiency virus 1 EC50 = 7.8 nM 8.11 Antiviral activity against HIV-1 harboring RT K103N/Y181C double mutant 25089812
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 16.0 nM 7.8 Inhibition of recombinant wild-type HIV1 reverse transcriptase p66/p51 RNA-depen... 29534929
Human immunodeficiency virus 1 EC50 = 56.0 nM 7.25 Antiviral activity against HIV1 RES056 expressing reverse transcriptase K103N/Y1... 29534929

Literature References

PubMed DOI Target Context # Activities
25089812 10.1016/j.ejmech.2014.07.104 Human immunodeficiency virus 1 4
24631361 10.1016/j.bmc.2014.02.029 Human immunodeficiency virus 1 3
29534929 10.1016/j.bmcl.2018.03.012 Human immunodeficiency virus 1 3
29534929 10.1016/j.bmcl.2018.03.012 Unchecked 2
24631361 10.1016/j.bmc.2014.02.029 Unchecked 1
25707013 10.1016/j.ejmech.2015.02.022 Human immunodeficiency virus 1 1
28254696 10.1016/j.ejmech.2017.02.047 Human immunodeficiency virus 1 1
29534929 10.1016/j.bmcl.2018.03.012 Human immunodeficiency virus type 1 reverse transcriptase 1
29534929 10.1016/j.bmcl.2018.03.012 MT4 1

Data from ChEMBL 36 via Core Engine