Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4865966

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(CC#N)cc2)nc2c1CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4865966
Phase Preclinical
Structure Type MOL
InChI Key WHLKTLDKHGBSPB-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
5.45
ALogP
6
HBA
1
HBD
94.6
PSA (Ų)
0.60
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 C25H23N5O
MW 409.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.15

Activity Summary

EC50 5 meas. best 8.0
IC50 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.0 7.126 9.9 5
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.28 7.28 53.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 9.9 nM 8.0 Antiviral activity against HIV1 harboring reverse transcriptase K103N mutant inf... 34496571
Human immunodeficiency virus 1 EC50 = 11.7 nM 7.93 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... 34496571
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 53.0 nM 7.28 Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as tem... 34496571
Human immunodeficiency virus 1 EC50 = 68.5 nM 7.16 Antiviral activity against HIV1 harboring reverse transcriptase L100I mutant inf... 34496571
Human immunodeficiency virus 1 EC50 = 283.0 nM 6.55 Antiviral activity against HIV1 harboring reverse transcriptase Y181C mutant inf... 34496571
Human immunodeficiency virus 1 EC50 = 1022.0 nM 5.99 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