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Compound Detail

CHEMBL586344

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CCCc1cc(O)c2c3c(c(=O)oc2c1)CN(C)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL586344
Phase Preclinical
Structure Type MOL
InChI Key JYZGRMRMVUUYHG-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

273.3
MW (Da)
2.44
ALogP
4
HBA
1
HBD
53.7
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19NO3
MW 273.33
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.60

Activity Summary

IC50 5 meas. best 5.59
EC50 4 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.09 6.68 80.7 4
Plasmodium falciparum
CHEMBL364
 IC50 5.59 5.59 2573.0 1
Unchecked
CHEMBL612545
 IC50 5.1 4.81 7870.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 80.7 nM 7.09 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Plasmodium falciparum EC50 = 146.0 nM 6.84 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum EC50 = 293.9 nM 6.53 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 554.0 nM 6.26 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum IC50 = 2573.0 nM 5.59 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Unchecked IC50 = 7870.0 nM 5.1 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 16360.0 nM 4.79 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 18460.0 nM 4.73 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 23860.0 nM 4.62 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -

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/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301550 Plasmodium falciparum 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
18579783 10.1073/pnas.0802982105 Huh-7 1

Data from ChEMBL 36 via Core Engine