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Compound Detail

CHEMBL2435442

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

Basic Information

ChEMBL ID CHEMBL2435442
Phase Preclinical
Structure Type MOL
InChI Key NGLKZLMYVLMJIP-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
5.47
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.63
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 C24H33NO2
MW 367.53
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.33

Activity Summary

IC50 6 meas. best 6.24
Ki 2 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.94 6.94 115.0 1
Unchecked
CHEMBL612545
 Ki 6.88 6.88 133.0 1
Leishmania donovani
CHEMBL367
 IC50 6.24 6.24 570.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.87 5.87 1340.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.74 5.74 1840.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.3 5.3 5030.0 1
L6
CHEMBL614793
 IC50 5.28 5.28 5280.0 1
Leishmania tarentolae
CHEMBL612915
 IC50 4.04 4.04 90600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 115.0 nM 6.94 Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex ... 24996139
Unchecked Ki = 133.0 nM 6.88 Displacement of (+)-DTG from sigma2 receptor in rat liver membrane by scintillat... 24996139
Leishmania donovani IC50 = 570.0 nM 6.24 Antiprotozoal activity against axenic amastigote form of Leishmania donovani MHO... 23968432
Plasmodium falciparum IC50 = 1340.0 nM 5.87 Antiprotozoal activity against chloroquine/pyrimethamine-resistant erythrocytic ... 23968432
Trypanosoma brucei rhodesiense IC50 = 1840.0 nM 5.74 Antiprotozoal activity against trypomastigote form of Trypanosoma brucei rhodesi... 23968432
Trypanosoma cruzi IC50 = 5030.0 nM 5.3 Antiprotozoal activity against intracellular amastigote form of Trypanosoma cruz... 23968432
L6 IC50 = 5280.0 nM 5.28 Cytotoxicity against rat L6 cells 23968432
Leishmania tarentolae IC50 = 90600.0 nM 4.04 Antiprotozoal activity against promastigote form of Leishmania tarentolae P10 as... 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