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Compound Detail

CHEMBL527620

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COc1ccc(C(=O)Nc2ccc3nc(N4CCCCC4)cc(C)c3c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL527620
Phase Preclinical
Structure Type MOL
InChI Key BWDAURZJDFZQQM-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
4.80
ALogP
5
HBA
1
HBD
63.7
PSA (Ų)
0.66
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 C24H27N3O3
MW 405.50
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.53

Activity Summary

IC50 11 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.34 5.6575 460.0 4
Plasmodium falciparum
CHEMBL364
 IC50 6.21 6.21 614.1 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.96 4.96 10886.3 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.83 4.83 14616.9 1
Leishmania infantum
CHEMBL612848
 IC50 4.79 4.79 16227.9 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.79 4.79 16227.9 1
MRC5
CHEMBL614181
 IC50 4.79 4.79 16361.8 1
Toxoplasma gondii
CHEMBL612888
 IC50 4.59 4.59 25680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 460.0 nM 6.34 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 510.0 nM 6.29 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 614.1 nM 6.21 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Unchecked IC50 = 6990.0 nM 5.16 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei rhodesiense IC50 = 10886.32 nM 4.96 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 14350.0 nM 4.84 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 14616.9 nM 4.83 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Leishmania infantum IC50 = 16227.94 nM 4.79 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
MRC5 IC50 = 16361.78 nM 4.79 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Trypanosoma brucei brucei IC50 = 16227.94 nM 4.79 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Toxoplasma gondii IC50 = 25680.0 nM 4.59 MMV: A total of 100ul of inoculum was added to each well (parasite/cell ratio, ~... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301486 Unchecked 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/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2028040 Plasmodium falciparum 1
- 10.6019/CHEMBL2028040 MRC5 1
20485427 10.1038/nature09107 Unchecked 1

Data from ChEMBL 36 via Core Engine