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Compound Detail

CHEMBL2435427

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COc1cc2c(cc1C(C)NCCCCc1ccccc1)C=CC(C)(C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2435427
Phase Preclinical
Structure Type MOL
InChI Key WAZVBMRNWDQKGT-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

365.5
MW (Da)
5.55
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.62
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31NO2
MW 365.52
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.86

Activity Summary

IC50 6 meas. best 6.11
Ki 2 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.43 7.43 37.0 1
Unchecked
CHEMBL612545
 Ki 6.65 6.65 226.0 1
Leishmania tarentolae
CHEMBL612915
 IC50 6.11 6.11 770.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.85 5.85 1410.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.5 5.5 3150.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.38 5.38 4190.0 1
L6
CHEMBL614793
 IC50 5.33 5.33 4730.0 1
Leishmania donovani
CHEMBL367
 IC50 4.14 4.14 71700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 37.0 nM 7.43 Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex ... 24996139
Unchecked Ki = 226.0 nM 6.65 Displacement of (+)-DTG from sigma2 receptor in rat liver membrane by scintillat... 24996139
Leishmania tarentolae IC50 = 770.0 nM 6.11 Antiprotozoal activity against promastigote form of Leishmania tarentolae P10 as... 23968432
Plasmodium falciparum IC50 = 1410.0 nM 5.85 Antiprotozoal activity against chloroquine/pyrimethamine-resistant erythrocytic ... 23968432
Trypanosoma brucei rhodesiense IC50 = 3150.0 nM 5.5 Antiprotozoal activity against trypomastigote form of Trypanosoma brucei rhodesi... 23968432
Trypanosoma cruzi IC50 = 4190.0 nM 5.38 Antiprotozoal activity against intracellular amastigote form of Trypanosoma cruz... 23968432
L6 IC50 = 4730.0 nM 5.33 Cytotoxicity against rat L6 cells 23968432
Leishmania donovani IC50 = 71700.0 nM 4.14 Antiprotozoal activity against axenic amastigote form of Leishmania donovani MHO... 23968432

Literature References

PubMed DOI Target Context # Activities
23968432 10.1021/jm401007p Unchecked 3
24996139 10.1016/j.ejmech.2014.06.054 Unchecked 2
23968432 10.1021/jm401007p Leishmania tarentolae 1
23968432 10.1021/jm401007p Leishmania donovani 1
23968432 10.1021/jm401007p Trypanosoma cruzi 1
23968432 10.1021/jm401007p Trypanosoma brucei rhodesiense 1
23968432 10.1021/jm401007p Plasmodium falciparum 1
23968432 10.1021/jm401007p L6 1
24996139 10.1016/j.ejmech.2014.06.054 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine