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Compound Detail

CHEMBL591128

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CCOc1ccc(/C=C/c2nc(=O)c3ccccc3o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL591128
Phase Preclinical
Structure Type MOL
InChI Key CCLAOBVTVUUPGH-FMIVXFBMSA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

293.3
MW (Da)
3.76
ALogP
4
HBA
0
HBD
52.3
PSA (Ų)
0.73
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 C18H15NO3
MW 293.32
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.55

Activity Summary

IC50 11 meas. best 6.57
EC50 2 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toxoplasma gondii
CHEMBL612888
 IC50 6.57 6.57 270.0 1
Plasmodium falciparum
CHEMBL364
 EC50 6.25 6.15 560.0 2
Plasmodium falciparum
CHEMBL364
 IC50 6.13 6.13 739.8 1
Unchecked
CHEMBL612545
 IC50 6.0 5.2825 1000.0 4
Trypanosoma cruzi
CHEMBL368
 IC50 4.75 4.75 17800.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.52 4.52 30454.2 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toxoplasma gondii IC50 = 270.0 nM 6.57 Antiparasitic activity against Toxoplasma gondii infected in human HFF cells aft... 31585276
Plasmodium falciparum EC50 = 560.0 nM 6.25 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum IC50 = 739.8 nM 6.13 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 893.0 nM 6.05 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Unchecked IC50 = 1000.0 nM 6.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 3030.0 nM 5.52 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 12490.0 nM 4.9 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 17850.53 nM 4.75 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Trypanosoma cruzi IC50 = 17800.0 nM 4.75 Trypanocidal activity activity against Trypanosoma cruzi Tulahuen C4 assessed as... 31284086
Unchecked IC50 = 19370.0 nM 4.71 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei rhodesiense IC50 = 30454.24 nM 4.52 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Trypanosoma brucei rhodesiense IC50 = 30500.0 nM 4.52 Trypanocidal activity activity against Trypanosoma brucei rhodesiense STI B900 a... 31284086
Trypanosoma brucei brucei IC50 = 32000.0 nM 4.5 Trypanocidal activity activity against Trypanosoma brucei brucei Squib 427 asses... 31284086

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
31284086 10.1016/j.ejmech.2019.06.062 Rhodesain 6
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
31284086 10.1016/j.ejmech.2019.06.062 Cruzipain 6
- 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/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 MRC5 1
31284086 10.1016/j.ejmech.2019.06.062 Trypanosoma brucei rhodesiense 1
20485428 10.1038/nature09099 Leishmania major 1
20485428 10.1038/nature09099 HEK293 1

Data from ChEMBL 36 via Core Engine