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Compound Detail

CHEMBL375182

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c1ccc(C2CC3(N4CCCC4)CCNC2C(c2ccccc2)C3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL375182
Phase Preclinical
Structure Type MOL
InChI Key JAUSJLJIGYRGJQ-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

346.5
MW (Da)
4.54
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.88
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 C24H30N2
MW 346.52
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.39

Activity Summary

IC50 9 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.25 6.25 560.0 3
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.94 5.94 1160.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 560.0 nM 6.25 Antiprotozoal activity against chloroquine-, pyrimethamine-resistant Plasmodium ... 16889962
Plasmodium falciparum IC50 = 560.0 nM 6.25 Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium... 19395265
Plasmodium falciparum IC50 = 560.0 nM 6.25 Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodi... 19879671
Trypanosoma brucei rhodesiense IC50 = 1160.0 nM 5.94 Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 16889962
Trypanosoma brucei rhodesiense IC50 = 1160.0 nM 5.94 Antitrypanosomal activity against Trypanosoma brucei rhodesiense after 72 hrs by... 19395265
Trypanosoma brucei rhodesiense IC50 = 1160.0 nM 5.94 Antiplasmodial activity against Trypanosoma brucei rhodesiense STIB 900 by micro... 19879671

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
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

Data from ChEMBL 36 via Core Engine