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Compound Detail

CHEMBL537087

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CCN(CC)CCn1c(=N)n(CC(O)c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL537087
Phase Preclinical
Structure Type MOL
InChI Key XHZWSEKMWHOSAC-UHFFFAOYSA-N
Parent Compound CHEMBL394283
Active Moiety CHEMBL394283
8
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

421.4
MW (Da)
4.30
ALogP
5
HBA
2
HBD
57.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27Cl3N4O
MW 457.83
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.21

Activity Summary

IC50 13 meas. best 6.39
EC50 2 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.39 6.035 403.8 2
Plasmodium falciparum
CHEMBL364
 EC50 6.24 6.19 575.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.04 6.04 907.8 1
Leishmania infantum
CHEMBL612848
 IC50 6.0 6.0 1000.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.99 5.99 1021.7 1
Unchecked
CHEMBL612545
 IC50 5.78 5.24 1659.6 5
Trypanosoma cruzi
CHEMBL368
 IC50 5.42 5.42 3823.9 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 4.96 4.96 11013.0 1
MRC5
CHEMBL614181
 IC50 4.79 4.79 16112.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 403.8 nM 6.39 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 575.0 nM 6.24 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Plasmodium falciparum EC50 = 718.5 nM 6.14 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Trypanosoma brucei brucei IC50 = 907.81 nM 6.04 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Leishmania infantum IC50 = 1000.0 nM 6.0 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Trypanosoma brucei rhodesiense IC50 = 1021.67 nM 5.99 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 1659.59 nM 5.78 MMV: Gametocytes from P. falciparum reporter strain NF54-deltaPf47-5'hsp70-GFP::... -
Plasmodium falciparum IC50 = 2079.75 nM 5.68 MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogen... -
Trypanosoma cruzi IC50 = 3823.95 nM 5.42 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Unchecked IC50 = 3910.0 nM 5.41 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 5620.0 nM 5.25 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 10050.0 nM 5.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 11013.0 nM 4.96 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
MRC5 IC50 = 16112.42 nM 4.79 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Unchecked IC50 = 17240.0 nM 4.76 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -

Literature References

PubMed DOI Target Context # Activities
20485428 10.1038/nature09099 Plasmodium falciparum 9
- 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
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301464 Unchecked 4
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
- 10.6019/CHEMBL3301555 Plasmodium falciparum 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL2028040 Leishmania infantum 1
20485428 10.1038/nature09099 Trypanosoma brucei 1
20485428 10.1038/nature09099 Toxoplasma gondii 1

Data from ChEMBL 36 via Core Engine