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Compound Detail

CHEMBL3234071

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CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(S(C)(=O)=O)c4)nn23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3234071
Phase Preclinical
Structure Type MOL
InChI Key JDMXXVFQJAZOTB-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
8
PK Parameters
15
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
2.87
ALogP
7
HBA
0
HBD
98.5
PSA (Ų)
0.50
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 C20H17N3O4S2
MW 427.51
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.70

Activity Summary

IC50 8 meas. best 8.39
EC50 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium berghei
CHEMBL612653
 IC50 8.39 7.7267 4.1 3
Plasmodium falciparum
CHEMBL364
 IC50 8.2 8.17 6.3 4
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.05 6.05 900.0 1
Schistosoma mansoni
CHEMBL612893
 EC50 4.6 4.6 24900.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 8079.94 ng.hr.mL-1 Rattus norvegicus
AUC 10388.49 ng.hr.mL-1 Rattus norvegicus
CL 5.77 mL.min-1.kg-1 Rattus norvegicus
Cmax 1900.0 nM Rattus norvegicus
F 77.7 % Rattus norvegicus
T1/2 7.08 hr Rattus norvegicus
T1/2 7.15 hr Rattus norvegicus
Tmax 3.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium berghei IC50 = 4.1 nM 8.39 Antiplasmodial activity against sporozoite stage of Plasmodium berghei expressin... 26502160
Plasmodium falciparum IC50 = 6.3 nM 8.2 Antimalarial activity against multidrug-resistant Plasmodium falciparum K1 24568587
Plasmodium falciparum IC50 = 6.3 nM 8.2 Antiplasmodial activity against multidrug resistant Plasmodium falciparum K1 inf... 26502160
Plasmodium falciparum IC50 = 7.3 nM 8.14 Antimalarial activity against drug-sensitive Plasmodium falciparum NF54 24568587
Plasmodium falciparum IC50 = 7.3 nM 8.14 Antiplasmodial activity against drug sensitive Plasmodium falciparum NF54 infect... 26502160
Plasmodium berghei IC50 = 27.0 nM 7.57 Antiplasmodial activity against late stage gametocytes of Plasmodium berghei ass... 26502160
Plasmodium berghei IC50 = 60.0 nM 7.22 Antiplasmodial activity against early stage gametocytes of Plasmodium berghei as... 26502160
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 900.0 nM 6.05 Inhibition of human ERG potassium channel by ionworks patch-clamp electrophysiol... 26502160
Schistosoma mansoni EC50 = 24900.0 nM 4.6 Concentration required to kill 50% of 21 day old worms 5 days after drug treatme... 34280206

Literature References

PubMed DOI Target Context # Activities
24568587 10.1021/jm500098s Rattus norvegicus 9
25313449 10.1021/jm500887k Plasma 6
26502160 10.1021/acs.jmedchem.5b01605 Plasmodium berghei 5
24568587 10.1021/jm500098s Plasmodium berghei 4
26502160 10.1021/acs.jmedchem.5b01605 Unchecked 4
24568587 10.1021/jm500098s Plasmodium falciparum 3
24568587 10.1021/jm500098s Mus musculus 2
26502160 10.1021/acs.jmedchem.5b01605 Plasmodium falciparum 2
26502160 10.1021/acs.jmedchem.5b01605 Liver microsome 2
24568587 10.1021/jm500098s Plasma 1
24568587 10.1021/jm500098s No relevant target 1
26502160 10.1021/acs.jmedchem.5b01605 ADMET 1
26502160 10.1021/acs.jmedchem.5b01605 Voltage-gated inwardly rectifying potassium channel KCNH2 1
34280206 10.1371/journal.pntd.0009490 Schistosoma mansoni 1
34280206 10.1371/journal.pntd.0009490 HepG2 1

Data from ChEMBL 36 via Core Engine