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Compound Detail

CHEMBL533399

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COc1ccc(CCN2CCC(CN(C)Cc3cnn(-c4ccccc4)c3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL533399
Phase Preclinical
Structure Type MOL
InChI Key JKRALBAWWDRRPL-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

418.6
MW (Da)
4.27
ALogP
5
HBA
0
HBD
33.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34N4O
MW 418.59
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.84

Activity Summary

IC50 10 meas. best 6.6
EC50 1 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.6 6.6 253.6 1
Unchecked
CHEMBL612545
 IC50 6.21 5.8125 620.0 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.07 6.07 860.1 1
Plasmodium falciparum
CHEMBL364
 EC50 5.84 5.84 1430.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.57 5.57 2678.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.19 5.19 6427.3 1
Leishmania infantum
CHEMBL612848
 IC50 4.92 4.92 12027.2 1
MRC5
CHEMBL614181
 IC50 4.73 4.73 18645.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 253.56 nM 6.6 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 620.0 nM 6.21 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei brucei IC50 = 860.12 nM 6.07 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Unchecked IC50 = 870.0 nM 6.06 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 1430.0 nM 5.84 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Unchecked IC50 = 2450.0 nM 5.61 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 2678.0 nM 5.57 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Unchecked IC50 = 4290.0 nM 5.37 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 6427.29 nM 5.19 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Leishmania infantum IC50 = 12027.25 nM 4.92 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
MRC5 IC50 = 18645.81 nM 4.73 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -

Literature References

PubMed DOI Target Context # Activities
- 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
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL2028040 Plasmodium falciparum 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
20485427 10.1038/nature09107 HepG2 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
20485427 10.1038/nature09107 Unchecked 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1

Data from ChEMBL 36 via Core Engine