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

CHEMBL233452

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
CCc1c(C)[nH]c(=O)c(SC)c1Oc1cc(C)cc(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL233452
Phase Preclinical
Structure Type MOL
InChI Key MUCMCFNXKLSKFY-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
4.38
ALogP
3
HBA
1
HBD
42.1
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21NO2S
MW 303.43
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.50

Activity Summary

IC50 7 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.7 7.5714 2.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 1.99 nM 8.7 Antiviral activity against HIV1 LAI assessed as inhibition of viral-induced cyto... 17157017
Human immunodeficiency virus 1 IC50 = 19.9 nM 7.7 Antiviral activity against HIV1 RT 100I mutant assessed as inhibition of viral-i... 17157017
Human immunodeficiency virus 1 IC50 = 31.6 nM 7.5 Antiviral activity against HIV1 with RT 103N mutant assessed as inhibition of vi... 17157017
Human immunodeficiency virus 1 IC50 = 31.6 nM 7.5 Antiviral activity against HIV1 RT 181C mutant assessed as inhibition of viral-i... 17157017
Human immunodeficiency virus 1 IC50 = 31.6 nM 7.5 Antiviral activity against HIV1 RT 103N/181C mutant assessed as inhibition of vi... 17157017
Human immunodeficiency virus 1 IC50 = 63.1 nM 7.2 Antiviral activity against HIV1 RT 100I/103N mutant assessed as inhibition of vi... 17157017
Human immunodeficiency virus 1 IC50 = 125.0 nM 6.9 Antiviral activity against HIV1 RT 188L mutant assessed as inhibition of viral-i... 17157017

Literature References

PubMed DOI Target Context # Activities
17157017 10.1016/j.bmcl.2006.10.082 Human immunodeficiency virus 1 7
17157017 10.1016/j.bmcl.2006.10.082 Unchecked 1

Data from ChEMBL 36 via Core Engine