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Compound Detail

CHEMBL4851873

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Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ccn2CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4851873
Phase Preclinical
Structure Type MOL
InChI Key GEORMEDUUZXORU-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
4.28
ALogP
8
HBA
2
HBD
119.8
PSA (Ų)
0.50
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 C23H18N6O2
MW 410.44
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.11

Activity Summary

EC50 5 meas. best 8.43
IC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.43 7.748 3.7 5
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 3.7 nM 8.43 Antiviral activity against HIV1 harboring reverse transcriptase K103N mutant inf... 34496571
Human immunodeficiency virus 1 EC50 = 6.1 nM 8.21 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... 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 = 31.2 nM 7.51 Antiviral activity against HIV1 harboring reverse transcriptase Y181C mutant inf... 34496571
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 40.0 nM 7.4 Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as tem... 34496571
Human immunodeficiency virus 1 EC50 = 128.0 nM 6.89 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 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