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Compound Detail

CHEMBL584235

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CC(C)CCNCC(O)Cn1c2ccccc2c2ccccc21.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL584235
Phase Preclinical
Structure Type MOL
InChI Key QYDVLRAVLYMEEV-UHFFFAOYSA-N
Parent Compound CHEMBL1197737
Active Moiety CHEMBL1197737
7
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
3.79
ALogP
3
HBA
2
HBD
37.2
PSA (Ų)
0.65
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 C20H27ClN2O
MW 346.90
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.42

Activity Summary

IC50 11 meas. best 7.09
EC50 4 meas. best 7.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.49 6.8 32.3 4
Unchecked
CHEMBL612545
 IC50 7.09 6.4275 81.0 4
Plasmodium falciparum
CHEMBL364
 IC50 6.04 5.795 906.6 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.03 6.03 930.8 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.0 6.0 1000.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.4 5.4 4000.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.17 5.17 6727.2 1
MRC5
CHEMBL614181
 IC50 4.79 4.79 16227.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 32.3 nM 7.49 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Unchecked IC50 = 81.0 nM 7.09 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 200.9 nM 6.7 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 210.0 nM 6.68 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Unchecked IC50 = 380.0 nM 6.42 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 473.0 nM 6.33 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Unchecked IC50 = 760.0 nM 6.12 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 840.0 nM 6.08 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 906.6 nM 6.04 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Trypanosoma brucei brucei IC50 = 930.81 nM 6.03 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Trypanosoma brucei rhodesiense IC50 = 1000.0 nM 6.0 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Plasmodium falciparum IC50 = 2825.82 nM 5.55 MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogen... -
Leishmania infantum IC50 = 4000.0 nM 5.4 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Trypanosoma cruzi IC50 = 6727.17 nM 5.17 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
MRC5 IC50 = 16227.94 nM 4.79 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301486 Unchecked 8
- 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/CHEMBL2094260 Mycobacterium tuberculosis 4
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3301555 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL2094260 HepG2 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1

Data from ChEMBL 36 via Core Engine