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Compound Detail

CHEMBL590212

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OC(CNC1CCCC1)Cn1c2ccccc2c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL590212
Phase Preclinical
Structure Type MOL
InChI Key UIWHEXAVANZGHK-UHFFFAOYSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
3.69
ALogP
3
HBA
2
HBD
37.2
PSA (Ų)
0.75
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 C20H24N2O
MW 308.43
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.47

Activity Summary

IC50 10 meas. best 6.34
EC50 2 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.62 6.4 239.0 2
Plasmodium falciparum
CHEMBL364
 IC50 6.34 6.34 452.7 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.0 6.0 1007.0 1
Unchecked
CHEMBL612545
 IC50 6.0 5.405 1000.0 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.99 5.99 1021.7 1
Leishmania infantum
CHEMBL612848
 IC50 5.27 5.27 5383.6 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.85 4.85 13986.6 1
MRC5
CHEMBL614181
 IC50 4.72 4.72 18824.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 239.0 nM 6.62 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Plasmodium falciparum IC50 = 452.7 nM 6.34 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 660.0 nM 6.18 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Trypanosoma brucei rhodesiense IC50 = 1007.03 nM 6.0 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 1000.0 nM 6.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei brucei IC50 = 1021.67 nM 5.99 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Unchecked IC50 = 3530.0 nM 5.45 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 3900.0 nM 5.41 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Leishmania infantum IC50 = 5383.6 nM 5.27 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Trypanosoma cruzi IC50 = 13986.57 nM 4.85 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Unchecked IC50 = 17270.0 nM 4.76 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
MRC5 IC50 = 18824.87 nM 4.72 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -

Literature References

PubMed DOI Target Context # Activities
20485428 10.1038/nature09099 Plasmodium falciparum 9
- 10.6019/CHEMBL2363022 Schistosoma mansoni 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/CHEMBL2028040 Plasmodium falciparum 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
20485428 10.1038/nature09099 HepG2 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 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