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Compound Detail

CHEMBL548901

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COc1ccc(CNC2CCN(c3ccc(NC(=O)c4cccc(Cl)c4)cc3)CC2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL548901
Phase Preclinical
Structure Type MOL
InChI Key UVXZEDMTBRPOPY-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

480.0
MW (Da)
5.37
ALogP
5
HBA
2
HBD
62.8
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30ClN3O3
MW 480.01
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.37

Activity Summary

IC50 9 meas. best 7.0
EC50 2 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.0 6.1225 100.0 4
Plasmodium falciparum
CHEMBL364
 EC50 6.18 5.985 663.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.92 5.92 1188.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.51 5.51 3088.4 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.42 5.42 3796.7 1
Leishmania infantum
CHEMBL612848
 IC50 5.2 5.2 6349.6 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.81 4.81 15426.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100.0 nM 7.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 309.0 nM 6.51 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 663.0 nM 6.18 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Unchecked IC50 = 850.0 nM 6.07 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 1188.0 nM 5.92 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 1610.0 nM 5.79 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Trypanosoma brucei brucei IC50 = 3088.41 nM 5.51 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Trypanosoma brucei rhodesiense IC50 = 3796.66 nM 5.42 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Leishmania infantum IC50 = 6349.6 nM 5.2 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Unchecked IC50 = 12410.0 nM 4.91 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 15426.82 nM 4.81 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -

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/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL3433997 Glucose transporter 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 rhodesiense 1

Data from ChEMBL 36 via Core Engine