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Compound Detail

CHEMBL219419

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OC1CC2(N3CCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219419
Phase Preclinical
Structure Type MOL
InChI Key IGMABIWVOAZCKV-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

347.5
MW (Da)
4.56
ALogP
2
HBA
1
HBD
23.5
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 C24H29NO
MW 347.50
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.42

Activity Summary

IC50 12 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.91 5.6925 1230.0 4
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.6 5.4275 2530.0 4
L6
CHEMBL614793
 IC50 4.57 4.54 26760.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1230.0 nM 5.91 Antiprotozoal activity against chloroquine and pyrimethamine-resistant Plasmodiu... 17698258
Plasmodium falciparum IC50 = 2390.0 nM 5.62 Antiprotozoal activity against chloroquine-, pyrimethamine-resistant Plasmodium ... 16889962
Plasmodium falciparum IC50 = 2390.0 nM 5.62 Antiplasmodial activity against chloroquine, pyrimethamine-resistant Plasmodium ... 17544672
Plasmodium falciparum IC50 = 2390.0 nM 5.62 Antiprotozoal activity against chloroquine and pyrimethamine-resistant Plasmodiu... 17698258
Trypanosoma brucei rhodesiense IC50 = 2530.0 nM 5.6 Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 17698258
Trypanosoma brucei rhodesiense IC50 = 4260.0 nM 5.37 Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 16889962
Trypanosoma brucei rhodesiense IC50 = 4260.0 nM 5.37 Antitrypanosomal activity against Trypanosoma brucei rhodesiense after 72 hrs by... 17544672
Trypanosoma brucei rhodesiense IC50 = 4260.0 nM 5.37 Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 17698258
L6 IC50 = 26760.0 nM 4.57 Cytotoxicity against L6 cells 16889962
L6 IC50 = 26760.0 nM 4.57 Cytotoxicity against rat L6 cells after 72 hrs by microplate assay 17544672
L6 IC50 = 26760.0 nM 4.57 Cytotoxicity against rat L6 cells 17698258
L6 IC50 = 35400.0 nM 4.45 Cytotoxicity against rat L6 cells 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