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Compound Detail

CHEMBL582767

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Cl.Clc1cc(Br)ccc1-c1ccc(CNCC2CCNCC2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL582767
Phase Preclinical
Structure Type MOL
InChI Key PPNYCLRMTDRLPD-UHFFFAOYSA-N
Parent Compound CHEMBL537152
Active Moiety CHEMBL537152
8
Targets
17
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

383.7
MW (Da)
4.45
ALogP
3
HBA
2
HBD
37.2
PSA (Ų)
0.80
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 C17H21BrCl2N2O
MW 420.18
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.05

Activity Summary

IC50 15 meas. best 7.59
EC50 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.59 6.75 25.5 4
Unchecked
CHEMBL612545
 IC50 7.13 5.826 74.1 5
Plasmodium falciparum
CHEMBL364
 EC50 6.1 5.945 800.5 2
Trypanosoma cruzi
CHEMBL368
 IC50 6.0 6.0 1008.2 1
Leishmania infantum
CHEMBL612848
 IC50 6.0 6.0 1000.0 1
MRC5
CHEMBL614181
 IC50 5.39 5.39 4028.1 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 5.21 5.21 6220.0 1
Glucose transporter
CHEMBL3431938
 IC50 5.17 5.17 6745.0 1
Plasmodium berghei
CHEMBL612653
 IC50 5.11 5.11 7819.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 25.54 nM 7.59 MMV: P. falciparum NF54 functionally mature Stage V gametocytes were incubated f... -
Unchecked IC50 = 74.13 nM 7.13 MMV: Gametocytes from P. falciparum reporter strain NF54-deltaPf47-5'hsp70-GFP::... -
Plasmodium falciparum IC50 = 159.4 nM 6.8 MMV: P. falciparum NF54 functionally mature Stage V gametocytes were incubated f... -
Unchecked IC50 = 330.0 nM 6.48 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 406.9 nM 6.39 MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogen... -
Plasmodium falciparum IC50 = 596.0 nM 6.22 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 800.5 nM 6.1 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Leishmania infantum IC50 = 1000.0 nM 6.0 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Trypanosoma cruzi IC50 = 1008.19 nM 6.0 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Plasmodium falciparum EC50 = 1620.0 nM 5.79 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
MRC5 IC50 = 4028.1 nM 5.39 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Unchecked IC50 = 4190.0 nM 5.38 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 5930.0 nM 5.23 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 6220.0 nM 5.21 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Glucose transporter IC50 = 6745.0 nM 5.17 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Plasmodium berghei IC50 = 7819.0 nM 5.11 MMV: P. berghei-infected blood was withdrawn from mice by cardiac pucture before... -
Unchecked IC50 = 12410.0 nM 4.91 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -

Literature References

PubMed DOI Target Context # Activities
- 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/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301451 Plasmodium falciparum 4
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 4
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
- 10.6019/CHEMBL3301555 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL3301451 Plasmodium berghei 2
- 10.6019/CHEMBL2094260 HepG2 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL2028040 MRC5 1

Data from ChEMBL 36 via Core Engine