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Compound Detail

CHEMBL4855307

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Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cn2)nc2c1ccn2CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4855307
Phase Preclinical
Structure Type MOL
InChI Key ZYIDGSHJRNQUOW-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

411.4
MW (Da)
3.67
ALogP
9
HBA
2
HBD
132.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17N7O2
MW 411.43
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.25

Activity Summary

EC50 8 meas. best 8.77
IC50 1 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.77 7.7375 1.7 8
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.44 7.44 36.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 36.5 mL.min-1.kg-1 Homo sapiens
T1/2 0.57 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 1.7 nM 8.77 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... 34496571
Human immunodeficiency virus 1 EC50 = 1.8 nM 8.74 Antiviral activity against HIV1 harboring reverse transcriptase K103N mutant inf... 34496571
Human immunodeficiency virus 1 EC50 = 4.9 nM 8.31 Antiviral activity against HIV1 harboring reverse transcriptase E138K mutant inf... 34496571
Human immunodeficiency virus 1 EC50 = 20.1 nM 7.7 Antiviral activity against HIV1 harboring reverse transcriptase L100I mutant inf... 34496571
Human immunodeficiency virus 1 EC50 = 23.8 nM 7.62 Antiviral activity against HIV1 harboring reverse transcriptase Y181C mutant inf... 34496571
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 36.0 nM 7.44 Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as tem... 34496571
Human immunodeficiency virus 1 EC50 = 53.4 nM 7.27 Antiviral activity against HIV1 harboring reverse transcriptase Y188L mutant inf... 34496571
Human immunodeficiency virus 1 EC50 = 102.0 nM 6.99 Antiviral activity against HIV1 harboring reverse transcriptase F227L/V106A doub... 34496571
Human immunodeficiency virus 1 EC50 = 319.0 nM 6.5 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 13
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