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Compound Detail

CHEMBL592344

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CCOc1ccccc1CNC(=O)C1c2ccccc2C(=O)N(CC(C)C)C1c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL592344
Phase Preclinical
Structure Type MOL
InChI Key LMSHBISGTIUFDO-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
5.40
ALogP
4
HBA
1
HBD
58.6
PSA (Ų)
0.49
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30N2O3S
MW 462.62
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.39

Activity Summary

IC50 8 meas. best 7.0
EC50 1 meas. best 5.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.0 5.7075 100.0 4
Plasmodium falciparum
CHEMBL364
 IC50 5.91 5.91 1220.0 1
Plasmodium falciparum
CHEMBL364
 EC50 5.88 5.88 1320.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.83 4.83 14902.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.79 4.79 16112.4 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.79 4.79 16112.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100.0 nM 7.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 830.0 nM 6.08 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 1220.0 nM 5.91 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 1320.0 nM 5.88 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Unchecked IC50 = 12410.0 nM 4.91 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 14350.0 nM 4.84 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 14902.02 nM 4.83 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Trypanosoma brucei brucei IC50 = 16112.42 nM 4.79 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Trypanosoma brucei rhodesiense IC50 = 16112.42 nM 4.79 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301486 Unchecked 7
- 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
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 2
31284086 10.1016/j.ejmech.2019.06.062 Rhodesain 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
31284086 10.1016/j.ejmech.2019.06.062 Cruzipain 2
20485428 10.1038/nature09099 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL3301448 Toxoplasma gondii 1
- 10.6019/CHEMBL3301448 Entamoeba histolytica 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 MRC5 1

Data from ChEMBL 36 via Core Engine