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Compound Detail

CHEMBL602586

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CN(C)c1ccc(N=Cc2ccc(N3CCOCC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL602586
Phase Preclinical
Structure Type MOL
InChI Key MOQNWJSCPYWTQR-UHFFFAOYSA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
3.34
ALogP
4
HBA
0
HBD
28.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N3O
MW 309.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.78

Activity Summary

IC50 11 meas. best 7.37
EC50 2 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.37 6.9775 43.0 4
Plasmodium falciparum
CHEMBL364
 EC50 6.76 6.695 174.8 2
Plasmodium falciparum
CHEMBL364
 IC50 6.46 5.92 345.3 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.46 5.46 3505.3 1
Leishmania infantum
CHEMBL612848
 IC50 5.0 5.0 10079.4 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 4.93 4.93 11674.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.88 4.88 13307.6 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.77 4.77 17040.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 43.0 nM 7.37 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 68.0 nM 7.17 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 68.0 nM 7.17 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 174.8 nM 6.76 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 235.4 nM 6.63 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum IC50 = 345.3 nM 6.46 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Unchecked IC50 = 630.0 nM 6.2 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei rhodesiense IC50 = 3505.27 nM 5.46 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Plasmodium falciparum IC50 = 4160.5 nM 5.38 MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogen... -
Leishmania infantum IC50 = 10079.37 nM 5.0 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 11674.0 nM 4.93 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Trypanosoma brucei brucei IC50 = 13307.59 nM 4.88 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Trypanosoma cruzi IC50 = 17040.66 nM 4.77 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
- 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/CHEMBL3301555 Plasmodium falciparum 2
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 MRC5 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