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Compound Detail

CHEMBL545880

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O=C(CCc1ccco1)NC1CCN(CC2(c3ccc(Cl)cc3)CCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL545880
Phase Preclinical
Structure Type MOL
InChI Key SQSMBCLFXHSESJ-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

400.9
MW (Da)
4.57
ALogP
3
HBA
1
HBD
45.5
PSA (Ų)
0.74
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 C23H29ClN2O2
MW 400.95
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.12

Activity Summary

IC50 9 meas. best 6.0
EC50 1 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.0 6.0 1007.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.99 5.99 1026.0 1
Plasmodium falciparum
CHEMBL364
 EC50 5.94 5.94 1140.0 1
Unchecked
CHEMBL612545
 IC50 5.73 5.5 1870.0 3
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.54 5.54 2890.4 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.78 4.78 16550.2 1
Leishmania infantum
CHEMBL612848
 IC50 4.72 4.72 19027.3 1
Toxoplasma gondii
CHEMBL612888
 IC50 4.62 4.62 24040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 1007.03 nM 6.0 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Plasmodium falciparum IC50 = 1026.0 nM 5.99 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 1140.0 nM 5.94 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Unchecked IC50 = 1870.0 nM 5.73 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei brucei IC50 = 2890.36 nM 5.54 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Unchecked IC50 = 3390.0 nM 5.47 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 5060.0 nM 5.3 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 16550.24 nM 4.78 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Leishmania infantum IC50 = 19027.31 nM 4.72 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Toxoplasma gondii IC50 = 24040.0 nM 4.62 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
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL2028040 Plasmodium falciparum 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
20485427 10.1038/nature09107 HepG2 1

Data from ChEMBL 36 via Core Engine