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Compound Detail

CHEMBL39581

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N#CSCCOc1ccc(Oc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL39581
Phase Preclinical
Structure Type MOL
InChI Key YQZHGQYIMXWEHI-UHFFFAOYSA-N
4
Targets
20
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

271.3
MW (Da)
4.07
ALogP
4
HBA
0
HBD
42.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13NO2S
MW 271.34
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.82

Activity Summary

IC50 16 meas. best 7.06
Ki 3 meas. best 7.06
EC50 1 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.06 6.975 88.0 2
Unchecked
CHEMBL612545
 Ki 7.06 6.975 88.0 2
4,4'-diapophytoene synthase
CHEMBL5440
 Ki 5.82 5.82 1500.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.7 5.2877 2000.0 13
Toxoplasma gondii
CHEMBL612888
 IC50 5.55 5.55 2800.0 1
Toxoplasma gondii
CHEMBL612888
 EC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 88.0 nM 7.06 Non-competitive inhibition of glycosomal Trypanosoma cruzi SQS 24090919
Unchecked Ki = 88.0 nM 7.06 Non-competitive inhibition of glycosomal Trypanosoma cruzi SQS 24090919
Unchecked IC50 = 129.0 nM 6.89 Non-competitive inhibition of mitochondrial Trypanosoma cruzi SQS 24090919
Unchecked Ki = 129.0 nM 6.89 Non-competitive inhibition of mitochondrial Trypanosoma cruzi SQS 24090919
4,4'-diapophytoene synthase Ki = 1500.0 nM 5.82 Inhibition of Staphylococcus aureus ATCC 27659 dehydrosqualene synthase expresse... 22486710
Trypanosoma cruzi IC50 = 2000.0 nM 5.7 Antimicrobial activity against Trypanosoma cruzi 20185316
Trypanosoma cruzi IC50 = 2000.0 nM 5.7 Inhibitory activity against Trypanosoma cruzi amastigotes 16392828
Trypanosoma cruzi IC50 = 2200.0 nM 5.66 Antiproliferative activity against epimastigote form of Trypanosoma cruzi 12190320
Trypanosoma cruzi IC50 = 2200.0 nM 5.66 50% inhibitory concentration against the growth of Trypanosoma cruzi (Epimastigo... 10794699
Trypanosoma cruzi IC50 = 2200.0 nM 5.66 Concentration required to inhibit proliferation of the epimastigote form of Tryp... 9554887
Trypanosoma cruzi IC50 = 2200.0 nM 5.66 In vitro antiparasitic activity against Trypanosoma cruzi (epimastigotes) 11277521
Trypanosoma cruzi IC50 = 2200.0 nM 5.66 Inhibitory concentration against growth of Trypanosoma cruzi epimastigotes 16143525
Toxoplasma gondii IC50 = 2800.0 nM 5.55 Antiparasitic activity against Toxoplasma gondii tachyzoites m2m3 infected HFF c... 17643987
Toxoplasma gondii EC50 = 4800.0 nM 5.32 Antiparasitic activity against Toxoplasma gondii assessed as parasitic growth in... 37871407
Trypanosoma cruzi IC50 = 12000.0 nM 4.92 Antiparasitic activity against Trypanosoma cruzi Y amastigotes infected gamma ir... 17643987
Trypanosoma cruzi IC50 = 12000.0 nM 4.92 Growth inhibition of Trypanosoma cruzi amastigotes in rat L6E9 cells 18096393
Trypanosoma cruzi IC50 = 16000.0 nM 4.8 Antiparasitic activity against epimastigote form of Trypanosoma cruzi 12190320
Trypanosoma cruzi IC50 = 16000.0 nM 4.8 50% inhibitory concentration against the growth of intracellular Trypanosoma cru... 10794699
Trypanosoma cruzi IC50 = 16000.0 nM 4.8 In vitro antiparasitic activity against Trypanosoma cruzi (amastigotes) 11277521
Trypanosoma cruzi IC50 = 16000.0 nM 4.8 Inhibitory concentration against growth of Trypanosoma cruzi amastigotes 16143525

Literature References

PubMed DOI Target Context # Activities
9554887 10.1021/jm970860z Trypanosoma cruzi 37
24090919 10.1016/j.ejmech.2013.09.009 Unchecked 4
10794699 10.1021/jm9905007 Trypanosoma cruzi 3
11277521 10.1016/s0960-894x(01)00057-9 Trypanosoma cruzi 2
16143525 10.1016/j.bmcl.2005.07.060 Trypanosoma cruzi 2
12190320 10.1021/jm0201518 Trypanosoma cruzi 2
17643987 10.1016/j.bmcl.2007.07.012 Trypanosoma cruzi 2
24090919 10.1016/j.ejmech.2013.09.009 Trypanosoma cruzi 2
37871407 10.1016/j.ejmech.2023.115885 Toxoplasma gondii 1
34894691 10.1021/acs.jmedchem.1c01569 Toxoplasma gondii 1
29107437 10.1016/j.bmc.2017.10.016 Unchecked 1
29107437 10.1016/j.bmc.2017.10.016 Vero 1
29107437 10.1016/j.bmc.2017.10.016 Toxoplasma gondii 1
29107437 10.1016/j.bmc.2017.10.016 Trypanosoma cruzi 1
24090919 10.1016/j.ejmech.2013.09.009 Toxoplasma gondii 1
24090919 10.1016/j.ejmech.2013.09.009 Vero 1
22486710 10.1021/jm300208p 4,4'-diapophytoene synthase 1
20185316 10.1016/j.bmc.2010.01.068 Trypanosoma cruzi 1
18096393 10.1016/j.bmc.2007.12.010 Trypanosoma cruzi 1
17643987 10.1016/j.bmcl.2007.07.012 Toxoplasma gondii 1

Data from ChEMBL 36 via Core Engine