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Compound Detail

CHEMBL4877758

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

Basic Information

ChEMBL ID CHEMBL4877758
Phase Preclinical
Structure Type MOL
InChI Key ZAQIDYUEGYIGBL-AATRIKPKSA-N
2
Targets
9
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
5.92
ALogP
6
HBA
1
HBD
94.6
PSA (Ų)
0.51
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 C26H23N5O
MW 421.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.89

Activity Summary

EC50 8 meas. best 7.85
IC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.85 7.4088 14.0 8
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.92 6.92 119.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 45.5 mL.min-1.kg-1 Homo sapiens
T1/2 0.4567 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 14.0 nM 7.85 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... 34496571
Human immunodeficiency virus 1 EC50 = 17.0 nM 7.77 Antiviral activity against HIV1 harboring reverse transcriptase K103N mutant inf... 34496571
Human immunodeficiency virus 1 EC50 = 18.0 nM 7.75 Antiviral activity against HIV1 harboring reverse transcriptase L100I mutant inf... 34496571
Human immunodeficiency virus 1 EC50 = 40.9 nM 7.39 Antiviral activity against HIV1 harboring reverse transcriptase Y181C mutant inf... 34496571
Human immunodeficiency virus 1 EC50 = 61.3 nM 7.21 Antiviral activity against HIV1 harboring reverse transcriptase E138K mutant inf... 34496571
Human immunodeficiency virus 1 EC50 = 68.2 nM 7.17 Antiviral activity against HIV1 RES056 infected in human MT4 cells assessed as p... 34496571
Human immunodeficiency virus 1 EC50 = 77.9 nM 7.11 Antiviral activity against HIV1 harboring reverse transcriptase Y188L mutant inf... 34496571
Human immunodeficiency virus 1 EC50 = 95.3 nM 7.02 Antiviral activity against HIV1 harboring reverse transcriptase F227L/V106A doub... 34496571
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 119.0 nM 6.92 Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as tem... 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