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Compound Detail

CHEMBL600615

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Cc1ccc(S(=O)(=O)n2c(=S)[nH]c3ccc(Cl)cc32)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL600615
Phase Preclinical
Structure Type MOL
InChI Key XGUKQJNTBMFLGV-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

352.9
MW (Da)
4.21
ALogP
4
HBA
1
HBD
54.9
PSA (Ų)
0.70
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 C15H13ClN2O2S2
MW 352.87
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.84

Activity Summary

IC50 4 meas. best 8.22
EC50 1 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.22 6.58 6.0 4
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.09 8.09 8.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 6.0 nM 8.22 Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptas... 20097079
Human immunodeficiency virus 1 EC50 = 8.2 nM 8.09 Antiviral activity against HIV1 3B infected in human MT4 cells assessed inhibiti... 20097079
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 50.0 nM 7.3 Inhibition of HIV1 reverse transcriptase L100I mutant by RNA-dependent DNA polym... 20097079
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 900.0 nM 6.05 Inhibition of HIV1 reverse transcriptase K103N mutant by RNA-dependent DNA polym... 20097079
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 18000.0 nM 4.75 Inhibition of HIV1 reverse transcriptase Y181I mutant by RNA-dependent DNA polym... 20097079

Literature References

PubMed DOI Target Context # Activities
20097079 10.1016/j.bmc.2009.12.059 Human immunodeficiency virus type 1 reverse transcriptase 4
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