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Compound Detail

CHEMBL219073

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CN(C)C12CCNC(C(c3ccccc3)C1)C(c1ccccc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219073
Phase Preclinical
Structure Type MOL
InChI Key FPNYLRPWPLDJPE-UHFFFAOYSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

320.5
MW (Da)
4.01
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N2
MW 320.48
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.29

Activity Summary

IC50 12 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.55 6.55 280.0 4
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.22 6.22 600.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 280.0 nM 6.55 Antiprotozoal activity against chloroquine-, pyrimethamine-resistant Plasmodium ... 16889962
Plasmodium falciparum IC50 = 280.0 nM 6.55 Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium... 19395265
Plasmodium falciparum IC50 = 280.0 nM 6.55 Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodi... 19879671
Plasmodium falciparum IC50 = 280.0 nM 6.55 Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodi... 22136906
Trypanosoma brucei rhodesiense IC50 = 600.0 nM 6.22 Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 16889962
Trypanosoma brucei rhodesiense IC50 = 600.0 nM 6.22 Antitrypanosomal activity against Trypanosoma brucei rhodesiense after 72 hrs by... 19395265
Trypanosoma brucei rhodesiense IC50 = 600.0 nM 6.22 Antiplasmodial activity against Trypanosoma brucei rhodesiense STIB 900 by micro... 19879671
Trypanosoma brucei rhodesiense IC50 = 600.0 nM 6.22 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 bloodst... 22136906

Literature References

PubMed DOI Target Context # Activities
16889962 10.1016/j.bmcl.2006.07.057 Unchecked 2
19395265 10.1016/j.bmc.2009.04.002 Unchecked 2
19879671 10.1016/j.ejmech.2009.09.040 Unchecked 2
22136906 10.1016/j.ejmech.2011.11.022 Unchecked 2
16889962 10.1016/j.bmcl.2006.07.057 Trypanosoma brucei rhodesiense 1
16889962 10.1016/j.bmcl.2006.07.057 Plasmodium falciparum 1
16889962 10.1016/j.bmcl.2006.07.057 L6 1
19395265 10.1016/j.bmc.2009.04.002 Plasmodium falciparum 1
19395265 10.1016/j.bmc.2009.04.002 Trypanosoma brucei rhodesiense 1
19395265 10.1016/j.bmc.2009.04.002 L6 1
19879671 10.1016/j.ejmech.2009.09.040 Plasmodium falciparum 1
19879671 10.1016/j.ejmech.2009.09.040 Trypanosoma brucei rhodesiense 1
19879671 10.1016/j.ejmech.2009.09.040 L6 1
22136906 10.1016/j.ejmech.2011.11.022 Trypanosoma brucei rhodesiense 1
22136906 10.1016/j.ejmech.2011.11.022 L6 1
22136906 10.1016/j.ejmech.2011.11.022 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine