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Compound Detail

CHEMBL374245

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CN(C)C12CC(O)C(C(c3ccccc3)C1)C(c1ccccc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL374245
Phase Preclinical
Structure Type MOL
InChI Key KLESOODJLAUDNH-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

321.5
MW (Da)
4.03
ALogP
2
HBA
1
HBD
23.5
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 C22H27NO
MW 321.46
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.37

Activity Summary

IC50 9 meas. best 5.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.53 5.5075 2950.0 4
Plasmodium falciparum
CHEMBL364
 IC50 4.88 4.88 13130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 2950.0 nM 5.53 Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 16889962
Trypanosoma brucei rhodesiense IC50 = 2950.0 nM 5.53 Antitrypanosomal activity against Trypanosoma brucei rhodesiense after 72 hrs by... 17544672
Trypanosoma brucei rhodesiense IC50 = 2950.0 nM 5.53 Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 17698258
Trypanosoma brucei rhodesiense IC50 = 3640.0 nM 5.44 Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 17698258
Plasmodium falciparum IC50 = 13130.0 nM 4.88 Antiprotozoal activity against chloroquine and pyrimethamine-resistant Plasmodiu... 17698258

Literature References

PubMed DOI Target Context # Activities
16889962 10.1016/j.bmcl.2006.07.057 Unchecked 2
17544672 10.1016/j.bmc.2007.05.042 Unchecked 2
17698258 10.1016/j.ejmech.2007.06.007 Plasmodium falciparum 2
17698258 10.1016/j.ejmech.2007.06.007 Trypanosoma brucei rhodesiense 2
17698258 10.1016/j.ejmech.2007.06.007 L6 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
17544672 10.1016/j.bmc.2007.05.042 Trypanosoma brucei rhodesiense 1
17544672 10.1016/j.bmc.2007.05.042 Plasmodium falciparum 1
17544672 10.1016/j.bmc.2007.05.042 L6 1

Data from ChEMBL 36 via Core Engine