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Compound Detail

CHEMBL1829017

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

Basic Information

ChEMBL ID CHEMBL1829017
Phase Preclinical
Structure Type MOL
InChI Key IGROZJFLUONIRU-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
4.91
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22O2
MW 294.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.41

Activity Summary

IC50 7 meas. best 4.67
EC50 1 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
I10
CHEMBL4632333
 IC50 4.67 4.67 21400.0 1
CNE2Z
CHEMBL4632328
 IC50 4.62 4.62 24080.0 1
MCF7
CHEMBL387
 IC50 4.58 4.58 26310.0 1
A549
CHEMBL392
 IC50 4.29 4.29 51000.0 1
GABA-A receptor; GABA-A site (alpha1/beta2 interface)
CHEMBL1907597
 EC50 4.22 4.22 59900.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.21 4.21 61600.0 1
HUVEC
CHEMBL613979
 IC50 4.17 4.17 67100.0 1
HepG2
CHEMBL395
 IC50 4.13 4.13 73800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
I10 IC50 = 21400.0 nM 4.67 Antiproliferative activity against mouse I10 cells assessed as growth inhibition... 31831382
CNE2Z IC50 = 24080.0 nM 4.62 Antiproliferative activity against human CNE2Z cells assessed as growth inhibiti... 31831382
MCF7 IC50 = 26310.0 nM 4.58 Antiproliferative activity against human MCF7 cells assessed as growth inhibitio... 31831382
A549 IC50 = 51000.0 nM 4.29 Antiproliferative activity against human A549 cells after 24 hrs by MTT assay 21853991
GABA-A receptor; GABA-A site (alpha1/beta2 interface) EC50 = 59900.0 nM 4.22 Modulation of GABA Aalpha1beta2 receptor expressed in Xenopus laevis oocytes ass... 21699169
NON-PROTEIN TARGET IC50 = 61600.0 nM 4.21 Antiproliferative activity against mouse LL/2 cells after 24 hrs by MTT assay 21853991
HUVEC IC50 = 67100.0 nM 4.17 Antiproliferative activity against human HUVEC cells after 24 hrs by MTT assay 21853991
HepG2 IC50 = 73800.0 nM 4.13 Antiproliferative activity against human HepG2 cells after 24 hrs by MTT assay 21853991

Literature References

PubMed DOI Target Context # Activities
21699169 10.1021/jm200186n GABA-A receptor; GABA-A site (alpha1/beta2 interface) 3
21699169 10.1021/jm200186n No relevant target 1
21853991 10.1021/jm200830u HUVEC 1
21853991 10.1021/jm200830u A549 1
21853991 10.1021/jm200830u HepG2 1
21853991 10.1021/jm200830u NON-PROTEIN TARGET 1
31278004 10.1016/j.bmc.2019.06.042 No relevant target 1
31831382 10.1016/j.bmcl.2019.126849 MCF7 1
31831382 10.1016/j.bmcl.2019.126849 CNE2Z 1
31831382 10.1016/j.bmcl.2019.126849 I10 1

Data from ChEMBL 36 via Core Engine