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Compound Detail

CHEMBL534319

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Cl.c1ccc2c(NCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL534319
Phase Preclinical
Structure Type MOL
InChI Key JJBPQPJPUDMPQL-UHFFFAOYSA-N
Parent Compound CHEMBL73800
Active Moiety CHEMBL73800
9
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

478.7
MW (Da)
7.63
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H39ClN4
MW 515.15
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.44

Activity Summary

IC50 13 meas. best 6.3
EC50 2 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.42 6.145 376.0 2
Unchecked
CHEMBL612545
 IC50 6.3 5.79 500.0 4
Plasmodium falciparum
CHEMBL364
 IC50 6.26 5.94 545.3 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.1 6.1 793.7 1
Leishmania infantum
CHEMBL612848
 IC50 5.99 5.99 1014.2 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.99 5.99 1021.7 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.92 5.92 1192.0 1
MRC5
CHEMBL614181
 IC50 5.39 5.39 4057.0 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 5.31 5.31 4910.0 1
Hexose transporter 1
CHEMBL4697
 IC50 4.93 4.93 11682.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 376.0 nM 6.42 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Unchecked IC50 = 500.0 nM 6.3 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 545.3 nM 6.26 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Trypanosoma brucei rhodesiense IC50 = 793.7 nM 6.1 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 990.0 nM 6.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Leishmania infantum IC50 = 1014.25 nM 5.99 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Trypanosoma brucei brucei IC50 = 1021.67 nM 5.99 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Trypanosoma cruzi IC50 = 1191.96 nM 5.92 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Plasmodium falciparum EC50 = 1350.0 nM 5.87 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Unchecked IC50 = 2170.0 nM 5.66 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 2388.73 nM 5.62 MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogen... -
MRC5 IC50 = 4056.99 nM 5.39 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 4910.0 nM 5.31 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Unchecked IC50 = 6310.0 nM 5.2 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Hexose transporter 1 IC50 = 11682.0 nM 4.93 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -

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
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL3301555 Plasmodium falciparum 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2028040 MRC5 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
20485427 10.1038/nature09107 HepG2 1

Data from ChEMBL 36 via Core Engine