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Compound Detail

CHEMBL233453

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CCc1c(C)[nH]c(=O)c(Sc2ccccc2)c1Oc1cc(C)cc(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL233453
Phase Preclinical
Structure Type MOL
InChI Key GJOUELWBPISRJY-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

365.5
MW (Da)
5.81
ALogP
3
HBA
1
HBD
42.1
PSA (Ų)
0.62
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23NO2S
MW 365.50
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.68

Activity Summary

IC50 7 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.0 6.5 10.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 10.0 nM 8.0 Antiviral activity against HIV1 LAI assessed as inhibition of viral-induced cyto... 17157017
Human immunodeficiency virus 1 IC50 = 125.0 nM 6.9 Antiviral activity against HIV1 RT 100I mutant assessed as inhibition of viral-i... 17157017
Human immunodeficiency virus 1 IC50 = 158.0 nM 6.8 Antiviral activity against HIV1 RT 181C mutant assessed as inhibition of viral-i... 17157017
Human immunodeficiency virus 1 IC50 = 794.0 nM 6.1 Antiviral activity against HIV1 with RT 103N mutant assessed as inhibition of vi... 17157017
Human immunodeficiency virus 1 IC50 = 794.0 nM 6.1 Antiviral activity against HIV1 RT 188L mutant assessed as inhibition of viral-i... 17157017
Human immunodeficiency virus 1 IC50 = 1584.0 nM 5.8 Antiviral activity against HIV1 RT 100I/103N mutant assessed as inhibition of vi... 17157017
Human immunodeficiency virus 1 IC50 = 1584.0 nM 5.8 Antiviral activity against HIV1 RT 103N/181C mutant assessed as inhibition of vi... 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