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Compound Detail

CHEMBL2435431

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COc1cc2c(cc1C(C)NC/C=C/c1ccccc1)C=CC(C)(C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2435431
Phase Preclinical
Structure Type MOL
InChI Key KPZRGYPPMJOGSH-DHZHZOJOSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

349.5
MW (Da)
5.24
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.77
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27NO2
MW 349.47
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.11

Activity Summary

IC50 6 meas. best 5.49
Ki 2 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.08 7.08 83.0 1
Unchecked
CHEMBL612545
 Ki 6.46 6.46 348.0 1
Leishmania tarentolae
CHEMBL612915
 IC50 5.49 5.49 3260.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.36 5.36 4410.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.23 5.23 5840.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.09 5.09 8130.0 1
L6
CHEMBL614793
 IC50 4.84 4.84 14600.0 1
Leishmania donovani
CHEMBL367
 IC50 4.21 4.21 62400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 83.0 nM 7.08 Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex ... 24996139
Unchecked Ki = 348.0 nM 6.46 Displacement of (+)-DTG from sigma2 receptor in rat liver membrane by scintillat... 24996139
Leishmania tarentolae IC50 = 3260.0 nM 5.49 Antiprotozoal activity against promastigote form of Leishmania tarentolae P10 as... 23968432
Plasmodium falciparum IC50 = 4410.0 nM 5.36 Antiprotozoal activity against chloroquine/pyrimethamine-resistant erythrocytic ... 23968432
Trypanosoma brucei rhodesiense IC50 = 5840.0 nM 5.23 Antiprotozoal activity against trypomastigote form of Trypanosoma brucei rhodesi... 23968432
Trypanosoma cruzi IC50 = 8130.0 nM 5.09 Antiprotozoal activity against intracellular amastigote form of Trypanosoma cruz... 23968432
L6 IC50 = 14600.0 nM 4.84 Cytotoxicity against rat L6 cells 23968432
Leishmania donovani IC50 = 62400.0 nM 4.21 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