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Compound Detail

CHEMBL579294

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CCOc1ccc(C2N(C)c3ccccc3N2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL579294
Phase Preclinical
Structure Type MOL
InChI Key NAUNGXOLCAXCQZ-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

268.4
MW (Da)
3.67
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N2O
MW 268.36
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.52

Activity Summary

IC50 8 meas. best 6.3
EC50 3 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.6 6.3633 249.5 3
Unchecked
CHEMBL612545
 IC50 6.3 5.77 500.0 4
Plasmodium falciparum
CHEMBL364
 IC50 6.04 6.04 904.2 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.51 5.51 3098.5 1
MRC5
CHEMBL614181
 IC50 4.81 4.81 15525.0 1
Leishmania infantum
CHEMBL612848
 IC50 4.59 4.59 25398.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 249.5 nM 6.6 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 344.0 nM 6.46 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Unchecked IC50 = 500.0 nM 6.3 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 850.0 nM 6.07 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 904.2 nM 6.04 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 941.0 nM 6.03 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Trypanosoma cruzi IC50 = 3098.52 nM 5.51 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Unchecked IC50 = 3530.0 nM 5.45 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 5500.0 nM 5.26 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
MRC5 IC50 = 15525.0 nM 4.81 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Leishmania infantum IC50 = 25398.42 nM 4.59 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) 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/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
20485428 10.1038/nature09099 Plasmodium falciparum 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL2028040 Plasmodium falciparum 2
31284086 10.1016/j.ejmech.2019.06.062 Rhodesain 2
31284086 10.1016/j.ejmech.2019.06.062 Cruzipain 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL2028040 MRC5 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1

Data from ChEMBL 36 via Core Engine