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Compound Detail

CHEMBL4170254

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COc1ccc(/C=C2\CCC/C(=C\c3cccc(OC)c3OC)C2=O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4170254
Phase Preclinical
Structure Type MOL
InChI Key FOAPZVQLBCDKHQ-YUIMGRLZSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
4.94
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26O5
MW 394.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.27

Activity Summary

IC50 8 meas. best 5.35
EC50 1 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania amazonensis
CHEMBL612877
 IC50 5.35 5.35 4500.0 1
MCF7
CHEMBL387
 IC50 5.19 5.19 6500.0 1
SW-620
CHEMBL612262
 IC50 5.19 5.19 6400.0 1
HT-1080
CHEMBL614580
 IC50 5.19 5.19 6400.0 1
Unchecked
CHEMBL612545
 IC50 5.18 5.18 6600.0 1
A549
CHEMBL392
 IC50 4.84 4.84 14400.0 1
NHDF
CHEMBL614200
 IC50 4.83 4.83 14900.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 4.62 4.62 23800.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.54 4.54 28500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania amazonensis IC50 = 4500.0 nM 5.35 Antiparasitic activity against promastigote form of Leishmania amazonensis MHOM/... 29920454
SW-620 IC50 = 6400.0 nM 5.19 Cytotoxicity against human SW620 cells after 72 hrs by MTT assay 30138803
HT-1080 IC50 = 6400.0 nM 5.19 Cytotoxicity against human HT1080 cells after 72 hrs by MTT assay 30138803
MCF7 IC50 = 6500.0 nM 5.19 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 30138803
Unchecked IC50 = 6600.0 nM 5.18 Cytotoxicity against human EJ28 cells after 72 hrs by MTT assay 30138803
A549 IC50 = 14400.0 nM 4.84 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 30138803
NHDF IC50 = 14900.0 nM 4.83 Cytotoxicity against NHDF after 72 hrs by MTT assay 30138803
Trypanosoma cruzi EC50 = 23800.0 nM 4.62 Antiparasitic activity against trypomastigote form of Trypanosoma cruzi assessed... 29920454
Trypanosoma cruzi IC50 = 28500.0 nM 4.54 Antiparasitic activity against epimastigote form of Trypanosoma cruzi Y assessed... 29920454

Literature References

PubMed DOI Target Context # Activities
29920454 10.1016/j.ejmech.2018.06.031 Unchecked 3
29920454 10.1016/j.ejmech.2018.06.031 Trypanosoma cruzi 2
30138803 10.1016/j.ejmech.2018.08.039 SW-620 2
30138803 10.1016/j.ejmech.2018.08.039 A549 2
30138803 10.1016/j.ejmech.2018.08.039 Unchecked 2
30138803 10.1016/j.ejmech.2018.08.039 HT-1080 2
30138803 10.1016/j.ejmech.2018.08.039 MCF7 2
29920454 10.1016/j.ejmech.2018.06.031 Leishmania amazonensis 1
29920454 10.1016/j.ejmech.2018.06.031 Vero 1
30138803 10.1016/j.ejmech.2018.08.039 NHDF 1

Data from ChEMBL 36 via Core Engine