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Compound Detail

CHEMBL532597

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Cc1sc2ncnc(Sc3nc4ccccc4[nH]3)c2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL532597
Phase Preclinical
Structure Type MOL
InChI Key NWDJYAXDXGNJBH-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
4.34
ALogP
5
HBA
1
HBD
54.5
PSA (Ų)
0.56
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 C15H12N4S2
MW 312.42
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -2.26

Activity Summary

IC50 8 meas. best 7.3
EC50 2 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.3 6.276 50.0 5
Plasmodium falciparum
CHEMBL364
 EC50 6.24 6.225 582.0 2
Plasmodium falciparum
CHEMBL364
 IC50 6.07 5.825 844.4 2
Toxoplasma gondii
CHEMBL612888
 IC50 4.86 4.86 13930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 50.0 nM 7.3 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 290.0 nM 6.54 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 410.0 nM 6.39 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 582.0 nM 6.24 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Plasmodium falciparum EC50 = 614.5 nM 6.21 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum IC50 = 844.4 nM 6.07 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Unchecked IC50 = 1288.25 nM 5.89 MMV: Gametocytes from P. falciparum reporter strain NF54-deltaPf47-5'hsp70-GFP::... -
Plasmodium falciparum IC50 = 2641.95 nM 5.58 MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogen... -
Unchecked IC50 = 5500.0 nM 5.26 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Toxoplasma gondii IC50 = 13930.0 nM 4.86 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
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3301555 Plasmodium falciparum 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2028040 MRC5 1

Data from ChEMBL 36 via Core Engine