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Compound Detail

CHEMBL470514

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Cc1ccc(Nc2nc(-c3ccccn3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL470514
Phase Preclinical
Structure Type MOL
InChI Key XCRBIEGWIQBOCM-UHFFFAOYSA-N
9
Targets
17
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

267.4
MW (Da)
4.26
ALogP
4
HBA
1
HBD
37.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13N3S
MW 267.36
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -2.08

Activity Summary

IC50 13 meas. best 7.0
EC50 4 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.08 6.59 82.2 4
Sonic hedgehog protein
CHEMBL5387
 IC50 7.0 7.0 100.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 6.55 6.55 281.4 1
Plasmodium falciparum
CHEMBL364
 IC50 6.46 6.062 350.0 5
Leishmania donovani
CHEMBL367
 IC50 5.58 5.58 2600.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.27 5.27 5383.6 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.87 4.87 13423.3 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.83 4.83 14814.0 1
Unchecked
CHEMBL612545
 IC50 4.74 4.74 18160.0 1
ADMET
CHEMBL612558
 IC50 4.5 4.5 32000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 99.83 ng.hr.mL-1 Mus musculus
Cmax 403.58 nM Mus musculus
Tmax 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 82.2 nM 7.08 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Sonic hedgehog protein IC50 = 100.0 nM 7.0 Inhibition of SHH in mouse Shh Light2 cells by GLI-responsive firefly luciferase... 19309080
Trypanosoma cruzi IC50 = 281.41 nM 6.55 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Plasmodium falciparum EC50 = 350.0 nM 6.46 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum IC50 = 350.0 nM 6.46 Antiplasmodium activity against blood stage Plasmodium falciparum 3D7 24786226
Plasmodium falciparum EC50 = 368.0 nM 6.43 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 407.0 nM 6.39 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum IC50 = 479.1 nM 6.32 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum IC50 = 1376.26 nM 5.86 MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogen... -
Plasmodium falciparum IC50 = 1430.19 nM 5.84 MMV: Growth inhibition of P. falciparum cultures was quantified using a parasite... -
Plasmodium falciparum IC50 = 1470.0 nM 5.83 Antiplasmodium activity against blood stage Plasmodium falciparum 3D7 assessed a... 24786226
Leishmania donovani IC50 = 2600.0 nM 5.58 Antileishmanial activity against Leishmania donovani MHOM/IN/80/Dd8 expressing l... 26318065
Leishmania infantum IC50 = 5383.6 nM 5.27 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Trypanosoma brucei brucei IC50 = 13423.29 nM 4.87 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Trypanosoma brucei rhodesiense IC50 = 14814.0 nM 4.83 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 18160.0 nM 4.74 Inhibition of Plasmodium falciparum Atg8-Atg3 protein interaction by surface pla... 24786226
ADMET IC50 = 32000.0 nM 4.5 Cytotoxicity against human HuH7 cells 24786226

Literature References

PubMed DOI Target Context # Activities
24786226 10.1021/jm401675a ADMET 11
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301486 Unchecked 7
24786226 10.1021/jm401675a Plasmodium falciparum 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
24786226 10.1021/jm401675a Unchecked 5
- 10.6019/CHEMBL3301550 Plasmodium falciparum 4
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
26318065 10.1016/j.ejmech.2015.08.013 Mus musculus 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
24075144 10.1016/j.bmc.2013.08.048 Mycobacterium tuberculosis 3
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
26318065 10.1016/j.ejmech.2015.08.013 ADMET 2
- 10.6019/CHEMBL3301555 Plasmodium falciparum 2
31284086 10.1016/j.ejmech.2019.06.062 Rhodesain 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine