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Compound Detail

CHEMBL90397

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C=CCc1ccc(OC)c(-c2ccc(O)c(CC=C)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL90397
Phase Preclinical
Structure Type MOL
InChI Key QVLJMPBNVQXYEL-UHFFFAOYSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

280.4
MW (Da)
4.52
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H20O2
MW 280.37
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.68

Activity Summary

IC50 12 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PANC-1
CHEMBL614139
 IC50 4.79 4.79 16420.0 1
PC-3
CHEMBL390
 IC50 4.61 4.61 24840.0 1
A2780
CHEMBL614004
 IC50 4.61 4.61 24660.0 1
HepG2
CHEMBL395
 IC50 4.53 4.385 29650.0 2
CNE2Z
CHEMBL4632328
 IC50 4.52 4.52 30330.0 1
HT-29
CHEMBL384
 IC50 4.45 4.45 35370.0 1
L02
CHEMBL4296457
 IC50 4.45 4.45 35270.0 1
MCF7
CHEMBL387
 IC50 4.43 4.43 37520.0 1
I10
CHEMBL4632333
 IC50 4.42 4.42 37950.0 1
HUVEC
CHEMBL613979
 IC50 4.21 4.21 61800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PANC-1 IC50 = 16420.0 nM 4.79 Antiproliferative activity against human PANC1 cells assessed as reduction in ce... 32996316
A2780 IC50 = 24660.0 nM 4.61 Antiproliferative activity against human A2780 cells assessed as reduction in ce... 32996316
PC-3 IC50 = 24840.0 nM 4.61 Antiproliferative activity against human PC-3 cells assessed as reduction in cel... 32996316
HepG2 IC50 = 29650.0 nM 4.53 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 32996316
CNE2Z IC50 = 30330.0 nM 4.52 Antiproliferative activity against human CNE2Z cells assessed as growth inhibiti... 31831382
HT-29 IC50 = 35370.0 nM 4.45 Antiproliferative activity against human HT29 cells assessed as reduction in cel... 32996316
L02 IC50 = 35270.0 nM 4.45 Antiproliferative activity against human L02 cells assessed as reduction in cell... 32996316
MCF7 IC50 = 37520.0 nM 4.43 Antiproliferative activity against human MCF7 cells assessed as growth inhibitio... 31831382
I10 IC50 = 37950.0 nM 4.42 Antiproliferative activity against mouse I10 cells assessed as growth inhibition... 31831382
HepG2 IC50 = 57500.0 nM 4.24 Antiproliferative activity against human HepG2 cells after 24 hrs by MTT assay 21853991
HUVEC IC50 = 61800.0 nM 4.21 Antiproliferative activity against human HUVEC cells after 24 hrs by MTT assay 21853991

Literature References

PubMed DOI Target Context # Activities
15109665 10.1016/j.bmcl.2004.02.067 Rattus norvegicus 2
31831382 10.1016/j.bmcl.2019.126849 CNE2Z 1
32996316 10.1021/acs.jmedchem.0c00881 L02 1
32996316 10.1021/acs.jmedchem.0c00881 PC-3 1
32996316 10.1021/acs.jmedchem.0c00881 PANC-1 1
32996316 10.1021/acs.jmedchem.0c00881 HT-29 1
32996316 10.1021/acs.jmedchem.0c00881 HepG2 1
32996316 10.1021/acs.jmedchem.0c00881 A2780 1
32996316 10.1021/acs.jmedchem.0c00881 A549 1
31831382 10.1016/j.bmcl.2019.126849 I10 1
31831382 10.1016/j.bmcl.2019.126849 MCF7 1
31278004 10.1016/j.bmc.2019.06.042 No relevant target 1
27078864 10.1016/j.ejmech.2016.03.072 Cannabinoid receptor 2 1
21853991 10.1021/jm200830u NON-PROTEIN TARGET 1
21853991 10.1021/jm200830u HepG2 1
21853991 10.1021/jm200830u A549 1
21853991 10.1021/jm200830u HUVEC 1

Data from ChEMBL 36 via Core Engine