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Compound Detail

CHEMBL2435438

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COc1cc2c(cc1C(C)N(C)CCCc1ccccc1)C=CC(C)(C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2435438
Phase Preclinical
Structure Type MOL
InChI Key VPDDRYWFFSXXSV-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

365.5
MW (Da)
5.51
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.65
QED
1
Ro5 Violations
7
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 0.70

Activity Summary

IC50 6 meas. best 5.91
Ki 2 meas. best 9.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 9.02 9.02 0.9 1
Unchecked
CHEMBL612545
 Ki 6.27 6.27 540.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.91 5.91 1240.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.5 5.5 3170.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.04 5.04 9170.0 1
Leishmania tarentolae
CHEMBL612915
 IC50 5.04 5.04 9010.0 1
L6
CHEMBL614793
 IC50 4.79 4.79 16300.0 1
Leishmania donovani
CHEMBL367
 IC50 4.07 4.07 84300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 0.95 nM 9.02 Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex ... 24996139
Unchecked Ki = 540.0 nM 6.27 Displacement of (+)-DTG from sigma2 receptor in rat liver membrane by scintillat... 24996139
Plasmodium falciparum IC50 = 1240.0 nM 5.91 Antiprotozoal activity against chloroquine/pyrimethamine-resistant erythrocytic ... 23968432
Trypanosoma brucei rhodesiense IC50 = 3170.0 nM 5.5 Antiprotozoal activity against trypomastigote form of Trypanosoma brucei rhodesi... 23968432
Leishmania tarentolae IC50 = 9010.0 nM 5.04 Antiprotozoal activity against promastigote form of Leishmania tarentolae P10 as... 23968432
Trypanosoma cruzi IC50 = 9170.0 nM 5.04 Antiprotozoal activity against intracellular amastigote form of Trypanosoma cruz... 23968432
L6 IC50 = 16300.0 nM 4.79 Cytotoxicity against rat L6 cells 23968432
Leishmania donovani IC50 = 84300.0 nM 4.07 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