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Compound Detail

CHEMBL584240

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CCOc1cc2c(cc1OCC)C(c1cc(Cl)ccc1O)NCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL584240
Phase Preclinical
Structure Type MOL
InChI Key BCFBJGOOAHACFI-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

347.8
MW (Da)
4.08
ALogP
4
HBA
2
HBD
50.7
PSA (Ų)
0.86
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 C19H22ClNO3
MW 347.84
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.08

Activity Summary

IC50 7 meas. best 6.48
EC50 4 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.02 6.5575 96.4 4
Unchecked
CHEMBL612545
 IC50 6.48 5.825 330.0 4
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.88 5.88 1303.5 1
Plasmodium falciparum
CHEMBL364
 IC50 5.77 5.77 1699.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.52 5.52 2999.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 96.4 nM 7.02 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 206.0 nM 6.69 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Unchecked IC50 = 330.0 nM 6.48 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 404.0 nM 6.39 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 746.0 nM 6.13 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Unchecked IC50 = 1060.0 nM 5.97 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei rhodesiense IC50 = 1303.47 nM 5.88 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 1400.0 nM 5.85 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 1699.0 nM 5.77 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Trypanosoma brucei brucei IC50 = 2999.28 nM 5.52 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Unchecked IC50 = 10000.0 nM 5.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -

Literature References

PubMed DOI Target Context # Activities
20485428 10.1038/nature09099 Plasmodium falciparum 9
- 10.6019/CHEMBL3301486 Unchecked 8
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
20485428 10.1038/nature09099 Trypanosoma brucei 1
20485428 10.1038/nature09099 HEK293 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
20485428 10.1038/nature09099 Toxoplasma gondii 1
20485428 10.1038/nature09099 BJ 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1

Data from ChEMBL 36 via Core Engine