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Compound Detail

CHEMBL590914

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COc1ccc(C(O)(CCC(C)C)C(CN2CCOCC2)c2ccc(Cl)cc2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL590914
Phase Preclinical
Structure Type MOL
InChI Key PYYQRZYUJWWEQF-UHFFFAOYSA-N
Parent Compound CHEMBL1197898
Active Moiety CHEMBL1197898
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

432.0
MW (Da)
5.09
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.60
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H35Cl2NO3
MW 468.47
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.84

Activity Summary

IC50 10 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.17 6.125 68.0 4
Plasmodium falciparum
CHEMBL364
 IC50 5.45 5.45 3553.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.41 5.41 3850.5 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.4 5.4 4000.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.37 5.37 4260.2 1
Leishmania infantum
CHEMBL612848
 IC50 5.32 5.32 4756.8 1
MRC5
CHEMBL614181
 IC50 4.97 4.97 10825.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 68.0 nM 7.17 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 91.0 nM 7.04 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 3450.0 nM 5.46 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 3553.0 nM 5.45 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Trypanosoma brucei brucei IC50 = 3850.52 nM 5.41 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Trypanosoma brucei rhodesiense IC50 = 4000.0 nM 5.4 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Trypanosoma cruzi IC50 = 4260.16 nM 5.37 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Leishmania infantum IC50 = 4756.83 nM 5.32 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
MRC5 IC50 = 10825.51 nM 4.97 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Unchecked IC50 = 14770.0 nM 4.83 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -

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/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
20485428 10.1038/nature09099 Plasmodium falciparum 2
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL3301448 Entamoeba histolytica 1
- 10.6019/CHEMBL3137361 Plasmodium falciparum 1
- 10.6019/CHEMBL3433997 Hexose transporter 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 Plasmodium falciparum 1
- 10.6019/CHEMBL2028040 MRC5 1

Data from ChEMBL 36 via Core Engine