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Compound Detail

CHEMBL591887

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CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cccc(OC)c2O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL591887
Phase Preclinical
Structure Type MOL
InChI Key CPJKJYRQDTXRIM-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

383.5
MW (Da)
3.79
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29NO4
MW 383.49
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.38

Activity Summary

IC50 8 meas. best 5.92
EC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.0 6.0 1000.0 1
Unchecked
CHEMBL612545
 IC50 5.92 5.37 1200.0 4
Plasmodium falciparum
CHEMBL364
 IC50 5.66 5.66 2199.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.82 4.82 15292.8 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.78 4.78 16723.8 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.77 4.77 17131.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 1000.0 nM 6.0 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Unchecked IC50 = 1200.0 nM 5.92 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 1390.0 nM 5.86 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 2199.0 nM 5.66 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Unchecked IC50 = 13210.0 nM 4.88 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei rhodesiense IC50 = 15292.82 nM 4.82 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 15210.0 nM 4.82 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei brucei IC50 = 16723.79 nM 4.78 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Trypanosoma cruzi IC50 = 17131.64 nM 4.77 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -

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/CHEMBL3301546 Saccharomyces cerevisiae 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/CHEMBL2028040 Plasmodium falciparum 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL2028040 MRC5 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
20485428 10.1038/nature09099 BJ 1
20485428 10.1038/nature09099 Raji 1
20485428 10.1038/nature09099 HEK293 1
20485428 10.1038/nature09099 Trypanosoma brucei 1

Data from ChEMBL 36 via Core Engine