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Compound Detail

CHEMBL4875519

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Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4875519
Phase Preclinical
Structure Type MOL
InChI Key HBZCSFIXNDKLEL-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
5.25
ALogP
6
HBA
1
HBD
94.6
PSA (Ų)
0.65
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21N5O
MW 395.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.15

Activity Summary

EC50 8 meas. best 8.69
IC50 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.69 7.8175 2.0 8
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.28 7.28 52.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 2.05 nM 8.69 Antiviral activity against HIV1 RES056 infected in human MT4 cells assessed as p... 34496571
Human immunodeficiency virus 1 EC50 = 7.1 nM 8.15 Antiviral activity against HIV1 harboring reverse transcriptase K103N mutant inf... 34496571
Human immunodeficiency virus 1 EC50 = 10.6 nM 7.97 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... 34496571
Human immunodeficiency virus 1 EC50 = 12.8 nM 7.89 Antiviral activity against HIV1 harboring reverse transcriptase L100I mutant inf... 34496571
Human immunodeficiency virus 1 EC50 = 19.0 nM 7.72 Antiviral activity against HIV1 harboring reverse transcriptase E138K mutant inf... 34496571
Human immunodeficiency virus 1 EC50 = 24.5 nM 7.61 Antiviral activity against HIV1 harboring reverse transcriptase Y188L mutant inf... 34496571
Human immunodeficiency virus 1 EC50 = 52.7 nM 7.28 Antiviral activity against HIV1 harboring reverse transcriptase Y181C mutant inf... 34496571
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 52.0 nM 7.28 Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as tem... 34496571
Human immunodeficiency virus 1 EC50 = 58.4 nM 7.23 Antiviral activity against HIV1 harboring reverse transcriptase F227L/V106A doub... 34496571

Literature References

PubMed DOI Target Context # Activities
34496571 10.1021/acs.jmedchem.1c00987 Human immunodeficiency virus 1 8
34496571 10.1021/acs.jmedchem.1c00987 ADMET 2
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