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Compound Detail

CHEMBL4866808

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Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nn2cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4866808
Phase Preclinical
Structure Type MOL
InChI Key DBIBYISKHBQVAL-HWKANZROSA-N
2
Targets
6
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
5.29
ALogP
7
HBA
1
HBD
99.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18N6O
MW 406.45
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.16

Activity Summary

EC50 5 meas. best 8.32
IC50 1 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.32 7.85 4.8 5
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.37 7.37 43.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 28.8 mL.min-1.kg-1 Homo sapiens
T1/2 0.7217 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 4.8 nM 8.32 Antiviral activity against HIV1 harboring reverse transcriptase K103N mutant inf... 34496571
Human immunodeficiency virus 1 EC50 = 7.8 nM 8.11 Antiviral activity against HIV1 harboring reverse transcriptase L100I mutant inf... 34496571
Human immunodeficiency virus 1 EC50 = 12.6 nM 7.9 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... 34496571
Human immunodeficiency virus 1 EC50 = 19.7 nM 7.71 Antiviral activity against HIV1 harboring reverse transcriptase Y181C mutant inf... 34496571
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 43.0 nM 7.37 Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as tem... 34496571
Human immunodeficiency virus 1 EC50 = 61.1 nM 7.21 Antiviral activity against HIV1 RES056 infected in human MT4 cells assessed as p... 34496571

Literature References

PubMed DOI Target Context # Activities
34496571 10.1021/acs.jmedchem.1c00987 Human immunodeficiency virus 1 9
34496571 10.1021/acs.jmedchem.1c00987 ADMET 4
34496571 10.1021/acs.jmedchem.1c00987 MT4 1
34496571 10.1021/acs.jmedchem.1c00987 Human immunodeficiency virus type 1 reverse transcriptase 1
34496571 10.1021/acs.jmedchem.1c00987 Human immunodeficiency virus 2 1

Data from ChEMBL 36 via Core Engine