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Compound Detail

CHEMBL582495

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CC1CCN(Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL582495
Phase Preclinical
Structure Type MOL
InChI Key WKMNOOGFBWXMIY-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
5.01
ALogP
6
HBA
1
HBD
66.6
PSA (Ų)
0.48
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H22N2O3S
MW 406.51
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.99

Activity Summary

IC50 8 meas. best 5.43
EC50 3 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.33 6.0367 470.0 3
Unchecked
CHEMBL612545
 IC50 5.43 5.305 3730.0 4
Trypanosoma cruzi
CHEMBL368
 IC50 4.74 4.74 18018.8 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.73 4.73 18440.7 1
Leishmania infantum
CHEMBL612848
 IC50 4.72 4.72 19027.3 1
MRC5
CHEMBL614181
 IC50 4.63 4.63 23238.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 470.0 nM 6.33 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Plasmodium falciparum EC50 = 1132.0 nM 5.95 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum EC50 = 1472.0 nM 5.83 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Unchecked IC50 = 3730.0 nM 5.43 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 4270.0 nM 5.37 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 5500.0 nM 5.26 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 6900.0 nM 5.16 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 18018.77 nM 4.74 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Trypanosoma brucei brucei IC50 = 18440.67 nM 4.73 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Leishmania infantum IC50 = 19027.31 nM 4.72 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
MRC5 IC50 = 23238.77 nM 4.63 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -

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
- 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
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 MRC5 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1

Data from ChEMBL 36 via Core Engine