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Compound Detail

CHEMBL606531

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Cc1c(C)n(CC(O)CNC2CCCCC2C)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL606531
Phase Preclinical
Structure Type MOL
InChI Key GDDCYANZONIPGV-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

314.5
MW (Da)
3.79
ALogP
3
HBA
2
HBD
37.2
PSA (Ų)
0.88
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 C20H30N2O
MW 314.47
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.62

Activity Summary

IC50 7 meas. best 7.0
EC50 2 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.0 5.8275 100.0 4
Plasmodium falciparum
CHEMBL364
 EC50 6.36 6.235 438.0 2
Plasmodium falciparum
CHEMBL364
 IC50 6.32 6.32 483.5 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.99 5.99 1014.2 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.42 5.42 3840.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100.0 nM 7.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 438.0 nM 6.36 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Plasmodium falciparum IC50 = 483.5 nM 6.32 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 769.0 nM 6.11 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Trypanosoma brucei rhodesiense IC50 = 1014.25 nM 5.99 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 2490.0 nM 5.6 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei brucei IC50 = 3840.19 nM 5.42 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Unchecked IC50 = 4090.0 nM 5.39 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 4760.0 nM 5.32 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301486 Unchecked 7
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
20485428 10.1038/nature09099 Plasmodium falciparum 2
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL3301448 Toxoplasma gondii 1
- 10.6019/CHEMBL3301448 Entamoeba histolytica 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 MRC5 1

Data from ChEMBL 36 via Core Engine