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Compound Detail

CHEMBL49055

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CN(C)CCNc1cc(-c2ccccc2)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49055
Phase Preclinical
Structure Type MOL
InChI Key QWAVSGXBYFASKZ-UHFFFAOYSA-N
12
Targets
18
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

291.4
MW (Da)
3.88
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.77
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 C19H21N3
MW 291.40
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.22

Activity Summary

IC50 14 meas. best 7.0
EC50 4 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.0 6.02 100.0 4
Plasmodium falciparum
CHEMBL364
 EC50 6.16 5.8833 692.0 3
Toxoplasma gondii
CHEMBL612888
 IC50 5.52 5.52 3050.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.44 5.44 3653.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.41 5.41 3905.5 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.39 5.39 4028.1 1
Leishmania infantum
CHEMBL612848
 IC50 5.2 5.2 6349.6 1
Glucose transporter
CHEMBL3431938
 IC50 5.17 5.17 6745.0 1
Hexose transporter 1
CHEMBL4697
 IC50 5.17 5.17 6745.0 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 5.15 5.15 7118.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.14 5.14 7262.5 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.0 5.0 10000.0 1
MRC5
CHEMBL614181
 IC50 4.59 4.59 25398.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100.0 nM 7.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 590.0 nM 6.23 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 692.0 nM 6.16 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 819.0 nM 6.09 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Toxoplasma gondii IC50 = 3050.0 nM 5.52 MMV: A total of 100ul of inoculum was added to each well (parasite/cell ratio, ~... -
Unchecked IC50 = 3030.0 nM 5.52 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 3653.0 nM 5.44 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Trypanosoma brucei brucei IC50 = 3905.53 nM 5.41 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Plasmodium falciparum EC50 = 4000.0 nM 5.4 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Trypanosoma brucei rhodesiense IC50 = 4028.1 nM 5.39 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 4650.0 nM 5.33 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Leishmania infantum IC50 = 6349.6 nM 5.2 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Glucose transporter IC50 = 6745.0 nM 5.17 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Hexose transporter 1 IC50 = 6745.0 nM 5.17 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 7118.0 nM 5.15 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Trypanosoma cruzi IC50 = 7262.49 nM 5.14 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Human immunodeficiency virus 1 EC50 = 10000.0 nM 5.0 In vitro antiviral activity in Phytohemagglutininin stimulated human PBM cells i... 2033597
MRC5 IC50 = 25398.42 nM 4.59 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -

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/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL2028040 Plasmodium falciparum 2
8831763 10.1021/jm9603734 Nucleic Acid 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 MRC5 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
18579783 10.1073/pnas.0802982105 Huh-7 1
18579783 10.1073/pnas.0802982105 Unchecked 1

Data from ChEMBL 36 via Core Engine