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

CHEMBL4437897

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=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(F)cc3)CC2)nc2sccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4437897
Phase Preclinical
Structure Type MOL
InChI Key PWDWUETYEFDVIC-ONEGZZNKSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

513.6
MW (Da)
6.85
ALogP
7
HBA
1
HBD
74.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28FN5OS
MW 513.64
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.40

Activity Summary

EC50 8 meas. best 7.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.71 7.2213 19.7 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 19.7 nM 7.71 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... 32293182
Human immunodeficiency virus 1 EC50 = 22.6 nM 7.65 Antiviral activity against HIV1 expressing RT K103N mutant infected in human MT4... 32293182
Human immunodeficiency virus 1 EC50 = 30.4 nM 7.52 Antiviral activity against HIV1 expressing RT L100I mutant infected in human MT4... 32293182
Human immunodeficiency virus 1 EC50 = 36.3 nM 7.44 Antiviral activity against HIV1 expressing RT Y181C mutant infected in human MT4... 32293182
Human immunodeficiency virus 1 EC50 = 123.0 nM 6.91 Antiviral activity against HIV1 expressing RT E138K mutant infected in human MT4... 32293182
Human immunodeficiency virus 1 EC50 = 127.0 nM 6.9 Antiviral activity against HIV1 expressing RT F227L + V106A mutant infected in h... 32293182
Human immunodeficiency virus 1 EC50 = 152.0 nM 6.82 Antiviral activity against HIV1 expressing RT Y188L mutant infected in human MT4... 32293182
Human immunodeficiency virus 1 EC50 = 150.0 nM 6.82 Antiviral activity against HIV1 RES056 infected in human MT4 cells assessed as p... 32293182

Literature References

PubMed DOI Target Context # Activities
32293182 10.1021/acs.jmedchem.0c00117 Human immunodeficiency virus 1 8
32293182 10.1021/acs.jmedchem.0c00117 Unchecked 2
32293182 10.1021/acs.jmedchem.0c00117 MT4 1

Data from ChEMBL 36 via Core Engine