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Compound Detail

CHEMBL591890

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CCCCc1ccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL591890
Phase Preclinical
Structure Type MOL
InChI Key GDEYSCBSQAECPV-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
3.67
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.83
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 C21H24N2O3S
MW 384.50
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.28

Activity Summary

IC50 9 meas. best 7.16
EC50 1 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.16 5.7275 70.0 4
Plasmodium falciparum
CHEMBL364
 EC50 6.27 6.27 538.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.43 5.43 3679.0 1
MRC5
CHEMBL614181
 IC50 5.25 5.25 5606.8 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.87 4.87 13565.8 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.79 4.79 16346.7 1
Leishmania infantum
CHEMBL612848
 IC50 4.72 4.72 19027.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 70.0 nM 7.16 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 538.0 nM 6.27 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Unchecked IC50 = 570.0 nM 6.24 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 3679.0 nM 5.43 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
MRC5 IC50 = 5606.81 nM 5.25 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Unchecked IC50 = 12450.0 nM 4.91 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 13565.82 nM 4.87 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Trypanosoma brucei rhodesiense IC50 = 16346.7 nM 4.79 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Leishmania infantum IC50 = 19027.31 nM 4.72 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Unchecked IC50 = 25000.0 nM 4.6 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL2363022 Schistosoma mansoni 9
- 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/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
20485428 10.1038/nature09099 Plasmodium falciparum 2
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL3301448 Toxoplasma gondii 1
- 10.6019/CHEMBL3301448 Entamoeba histolytica 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 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