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Compound Detail

CHEMBL531611

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O=C(CCl)NCCOc1ccc(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL531611
Phase Preclinical
Structure Type MOL
InChI Key YDVUTDAMJFFBOB-UHFFFAOYSA-N
8
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

282.6
MW (Da)
2.73
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H10Cl3NO2
MW 282.55
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.64

Activity Summary

IC50 11 meas. best 5.75
EC50 4 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.29 6.205 511.0 4
Schistosoma mansoni
CHEMBL612893
 IC50 5.75 5.61 1800.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.17 5.17 6827.8 1
Leishmania infantum
CHEMBL612848
 IC50 4.99 4.99 10160.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.94 4.94 11561.5 1
Unchecked
CHEMBL612545
 IC50 4.92 4.84 11950.0 4
MRC5
CHEMBL614181
 IC50 4.79 4.79 16227.9 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.72 4.72 19071.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 511.0 nM 6.29 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 538.0 nM 6.27 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 555.0 nM 6.26 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum EC50 = 1000.0 nM 6.0 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Schistosoma mansoni IC50 = 1800.0 nM 5.75 Antischistosomal activity against Schistosoma mansoni Liberian NTS incubated for... 33479649
Schistosoma mansoni IC50 = 3400.0 nM 5.47 Antischistosomal activity against Schistosoma mansoni Puerto-Rican incubated for... 33479649
Trypanosoma brucei rhodesiense IC50 = 6827.84 nM 5.17 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Leishmania infantum IC50 = 10159.99 nM 4.99 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Trypanosoma brucei brucei IC50 = 11561.45 nM 4.94 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Unchecked IC50 = 11950.0 nM 4.92 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 13120.0 nM 4.88 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
MRC5 IC50 = 16227.94 nM 4.79 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Unchecked IC50 = 16520.0 nM 4.78 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 16520.0 nM 4.78 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 19071.33 nM 4.72 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -

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
33479649 10.1039/D0MD00062K Schistosoma mansoni 3
- 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/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 Leishmania infantum 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1
18579783 10.1073/pnas.0802982105 Huh-7 1

Data from ChEMBL 36 via Core Engine