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Compound Detail

CHEMBL527730

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COCCNCC(O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL527730
Phase Preclinical
Structure Type MOL
InChI Key DSIQFIHYYDCOLI-UHFFFAOYSA-N
7
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

367.3
MW (Da)
3.70
ALogP
4
HBA
2
HBD
46.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20Cl2N2O2
MW 367.28
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.93

Activity Summary

IC50 13 meas. best 6.56
EC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.56 6.375 277.4 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.45 6.425 357.3 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.16 6.155 700.0 2
Plasmodium falciparum
CHEMBL364
 EC50 6.0 6.0 1010.0 1
Unchecked
CHEMBL612545
 IC50 5.73 5.2567 1870.0 3
Leishmania infantum
CHEMBL612848
 IC50 5.53 5.53 2972.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.41 5.41 3887.7 2
MRC5
CHEMBL614181
 IC50 5.32 5.32 4809.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 277.42 nM 6.56 MMV: Growth inhibition of P. falciparum cultures was quantified using a parasite... -
Trypanosoma brucei rhodesiense IC50 = 357.29 nM 6.45 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Trypanosoma brucei rhodesiense IC50 = 400.0 nM 6.4 Trypanocidal activity activity against Trypanosoma brucei rhodesiense STI B900 a... 31284086
Plasmodium falciparum IC50 = 651.8 nM 6.19 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Trypanosoma brucei brucei IC50 = 700.0 nM 6.16 Trypanocidal activity activity against Trypanosoma brucei brucei Squib 427 asses... 31284086
Trypanosoma brucei brucei IC50 = 711.01 nM 6.15 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Plasmodium falciparum EC50 = 1010.0 nM 6.0 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Unchecked IC50 = 1870.0 nM 5.73 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Leishmania infantum IC50 = 2971.99 nM 5.53 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Trypanosoma cruzi IC50 = 3887.67 nM 5.41 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Trypanosoma cruzi IC50 = 3900.0 nM 5.41 Trypanocidal activity activity against Trypanosoma cruzi Tulahuen C4 assessed as... 31284086
MRC5 IC50 = 4809.29 nM 5.32 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Unchecked IC50 = 5640.0 nM 5.25 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 16290.0 nM 4.79 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -

Literature References

PubMed DOI Target Context # Activities
31284086 10.1016/j.ejmech.2019.06.062 Cruzipain 11
- 10.6019/CHEMBL2363022 Schistosoma mansoni 9
- 10.6019/CHEMBL3301486 Unchecked 8
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
31284086 10.1016/j.ejmech.2019.06.062 Rhodesain 6
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 4
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL2094260 HepG2 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
31284086 10.1016/j.ejmech.2019.06.062 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 MRC5 1

Data from ChEMBL 36 via Core Engine