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Compound Detail

CHEMBL375980

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OC1CC2(N3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL375980
Phase Preclinical
Structure Type MOL
InChI Key ZYCCDGNCYIZABH-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

361.5
MW (Da)
4.95
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.84
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 C25H31NO
MW 361.53
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.39

Activity Summary

IC50 12 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.08 5.95 840.0 4
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.27 5.1725 5340.0 4
L6
CHEMBL614793
 IC50 4.46 4.4375 34300.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 840.0 nM 6.08 Antiprotozoal activity against chloroquine-, pyrimethamine-resistant Plasmodium ... 16889962
Plasmodium falciparum IC50 = 840.0 nM 6.08 Antiplasmodial activity against chloroquine, pyrimethamine-resistant Plasmodium ... 17544672
Plasmodium falciparum IC50 = 840.0 nM 6.08 Antiprotozoal activity against chloroquine and pyrimethamine-resistant Plasmodiu... 17698258
Plasmodium falciparum IC50 = 2770.0 nM 5.56 Antiprotozoal activity against chloroquine and pyrimethamine-resistant Plasmodiu... 17698258
Trypanosoma brucei rhodesiense IC50 = 5340.0 nM 5.27 Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 16889962
Trypanosoma brucei rhodesiense IC50 = 5340.0 nM 5.27 Antitrypanosomal activity against Trypanosoma brucei rhodesiense after 72 hrs by... 17544672
Trypanosoma brucei rhodesiense IC50 = 5340.0 nM 5.27 Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 17698258
Trypanosoma brucei rhodesiense IC50 = 13140.0 nM 4.88 Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 17698258
L6 IC50 = 34300.0 nM 4.46 Cytotoxicity against rat L6 cells 17698258
L6 IC50 = 37340.0 nM 4.43 Cytotoxicity against L6 cells 16889962
L6 IC50 = 37340.0 nM 4.43 Cytotoxicity against rat L6 cells after 72 hrs by microplate assay 17544672
L6 IC50 = 37340.0 nM 4.43 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