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Compound Detail

CHEMBL577011

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Cc1ccc(CSCc2ccc(C(=O)NC3CC3)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL577011
Phase Preclinical
Structure Type MOL
InChI Key WTMDQRUYOZURPG-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
3.91
ALogP
3
HBA
1
HBD
42.2
PSA (Ų)
0.88
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 C17H19NO2S
MW 301.41
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.61

Activity Summary

IC50 7 meas. best 7.33
EC50 4 meas. best 6.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium yoelii
CHEMBL612889
 IC50 7.33 7.33 47.3 1
Plasmodium falciparum
CHEMBL364
 EC50 6.88 6.3525 132.7 4
Plasmodium falciparum
CHEMBL364
 IC50 6.26 6.26 549.9 1
Unchecked
CHEMBL612545
 IC50 5.35 5.035 4480.0 4
Toxoplasma gondii
CHEMBL612888
 IC50 4.65 4.65 22300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium yoelii IC50 = 47.3 nM 7.33 NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... 22096101
Plasmodium falciparum EC50 = 132.7 nM 6.88 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 418.0 nM 6.38 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum IC50 = 549.9 nM 6.26 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 635.0 nM 6.2 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum EC50 = 1130.0 nM 5.95 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Unchecked IC50 = 4480.0 nM 5.35 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 8310.0 nM 5.08 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 12900.0 nM 4.89 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 15150.0 nM 4.82 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Toxoplasma gondii IC50 = 22300.0 nM 4.65 MMV: A total of 100ul of inoculum was added to each well (parasite/cell ratio, ~... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301486 Unchecked 8
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
22096101 10.1126/science.1211936 Plasmodium yoelii 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
31284086 10.1016/j.ejmech.2019.06.062 Unchecked 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
18579783 10.1073/pnas.0802982105 Unchecked 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1

Data from ChEMBL 36 via Core Engine