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

CHEMBL4089736

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(NCCn2ccc(=O)[nH]c2=O)ncc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4089736
Phase Preclinical
Structure Type MOL
InChI Key BFTPTTCVGXTWLU-ONEGZZNKSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

438.9
MW (Da)
3.04
ALogP
8
HBA
2
HBD
125.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19ClN6O3
MW 438.88
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.94

Activity Summary

EC50 7 meas. best 8.25
IC50 1 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.25 6.4129 5.6 7
Unchecked
CHEMBL612545
 IC50 5.8 5.8 1580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 5.6 nM 8.25 Antiviral activity against wild-type HIV1 3B infected in human MT4 cells assesse... 28254696
Human immunodeficiency virus 1 EC50 = 34.0 nM 7.47 Antiviral activity against HIV1 harboring E138K mutant infected in human MT4 cel... 28254696
Human immunodeficiency virus 1 EC50 = 86.0 nM 7.07 Antiviral activity against HIV1 harboring K103N mutant infected in human MT4 cel... 28254696
Human immunodeficiency virus 1 EC50 = 150.0 nM 6.82 Antiviral activity against HIV1 harboring Y181C mutant infected in human MT4 cel... 28254696
Human immunodeficiency virus 1 EC50 = 430.0 nM 6.37 Antiviral activity against HIV1 harboring L100I mutant infected in human MT4 cel... 28254696
Unchecked IC50 = 1580.0 nM 5.8 Inhibition of wild-type HIV1 reverse transcriptase assessed as decrease in bioti... 28254696
Human immunodeficiency virus 1 EC50 = 23290.0 nM 4.63 Antiviral activity against HIV1 RES056 harboring K103N/Y181C double mutant infec... 28254696
Human immunodeficiency virus 1 EC50 = 51950.0 nM 4.28 Antiviral activity against HIV1 harboring Y188L mutant infected in human MT4 cel... 28254696

Literature References

PubMed DOI Target Context # Activities
28254696 10.1016/j.ejmech.2017.02.047 Human immunodeficiency virus 1 13
28254696 10.1016/j.ejmech.2017.02.047 Unchecked 2
28254696 10.1016/j.ejmech.2017.02.047 No relevant target 2
28254696 10.1016/j.ejmech.2017.02.047 MT4 1
28254696 10.1016/j.ejmech.2017.02.047 Human immunodeficiency virus 2 1

Data from ChEMBL 36 via Core Engine