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Compound Detail

CHEMBL234401

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Cc1cc(C)cc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL234401
Phase Preclinical
Structure Type MOL
InChI Key PZYJPOPJUOPKCU-UHFFFAOYSA-N
2
Targets
14
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

336.8
MW (Da)
2.84
ALogP
4
HBA
1
HBD
71.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13ClN2O3S
MW 336.80
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.28

Activity Summary

EC50 9 meas. best 8.7
IC50 5 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.7 7.8644 2.0 9
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.3 7.87 5.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against HIV1 assessed as reduction of virus-induced cytopathi... 17276064
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against HIV1 3B in human MT4 cells assessed as virus-induced ... 18585918
Human immunodeficiency virus 1 EC50 = 2.2 nM 8.66 Antiviral activity against HIV1 3B infected in human MT4 cells assessed inhibiti... 20097079
Human immunodeficiency virus 1 EC50 = 3.0 nM 8.52 Antiviral activity against HIV1 3B in CEM cells assessed as inhibition of virus-... 17276064
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 5.0 nM 8.3 Inhibition of RNA dependent DNA polymerase activity of HIV1 recombinant reverse ... 17276064
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 5.0 nM 8.3 Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity a... 18585918
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 5.0 nM 8.3 Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptas... 20097079
Human immunodeficiency virus 1 EC50 = 6.0 nM 8.22 Antiviral activity against HIV1 with reverse transcriptase L100I mutation in CEM... 17276064
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 9.0 nM 8.05 Inhibition of HIV1 reverse transcriptase L100I mutant by RNA-dependent DNA polym... 20097079
Human immunodeficiency virus 1 EC50 = 15.0 nM 7.82 Antiviral activity against HIV1 with reverse transcriptase E138K mutation in CEM... 17276064
Human immunodeficiency virus 1 EC50 = 29.0 nM 7.54 Antiviral activity against HIV1 with reverse transcriptase K103N mutation in CEM... 17276064
Human immunodeficiency virus 1 EC50 = 160.0 nM 6.8 Antiviral activity against HIV1 with reverse transcriptase Y181C mutation in CEM... 17276064
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 400.0 nM 6.4 Inhibition of HIV1 reverse transcriptase K103N mutant by RNA-dependent DNA polym... 20097079
Human immunodeficiency virus 1 EC50 = 1500.0 nM 5.82 Antiviral activity against HIV1 with reverse transcriptase Y188H mutation in CEM... 17276064

Literature References

PubMed DOI Target Context # Activities
17276064 10.1016/j.bmcl.2007.01.025 Human immunodeficiency virus 1 7
20097079 10.1016/j.bmc.2009.12.059 Human immunodeficiency virus type 1 reverse transcriptase 4
17276064 10.1016/j.bmcl.2007.01.025 Human immunodeficiency virus type 1 reverse transcriptase 1
17276064 10.1016/j.bmcl.2007.01.025 MT4 1
17276064 10.1016/j.bmcl.2007.01.025 Unchecked 1
18585918 10.1016/j.bmc.2008.06.012 Human immunodeficiency virus type 1 reverse transcriptase 1
18585918 10.1016/j.bmc.2008.06.012 Human immunodeficiency virus 1 1
18585918 10.1016/j.bmc.2008.06.012 MT4 1
18585918 10.1016/j.bmc.2008.06.012 Unchecked 1
20097079 10.1016/j.bmc.2009.12.059 Human immunodeficiency virus 1 1
20097079 10.1016/j.bmc.2009.12.059 MT4 1
20097079 10.1016/j.bmc.2009.12.059 Unchecked 1

Data from ChEMBL 36 via Core Engine