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Compound Detail

CHEMBL495184

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COc1ccc(/C=C/C(=O)/C=C/c2ccc(OC)c(O)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL495184
Phase Preclinical
Structure Type MOL
InChI Key XBMQVMWXMOLFRT-FCXRPNKRSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
3.41
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.80
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 C19H18O5
MW 326.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.54

Activity Summary

IC50 11 meas. best 5.58
EC50 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Molecular identity unknown
CHEMBL612546
 EC50 5.75 5.75 1800.0 1
LNCaP
CHEMBL612518
 IC50 5.58 5.58 2600.0 1
MCF7
CHEMBL387
 IC50 5.54 4.845 2900.0 2
MDA-MB-231
CHEMBL400
 IC50 5.51 5.51 3100.0 1
PC-3
CHEMBL390
 IC50 5.23 5.23 5900.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.01 4.51 9680.0 2
No relevant target
CHEMBL2362975
 IC50 4.04 4.04 92020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Molecular identity unknown EC50 = 1800.0 nM 5.75 Inhibition of Wnt3A/beta-catenin signaling in HEK293 cells after 24 hrs by firef... 24275249
LNCaP IC50 = 2600.0 nM 5.58 Antiproliferative activity against human LNCAP cells after 72 hrs by MTT assay 19249204
MCF7 IC50 = 2900.0 nM 5.54 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 19249204
MDA-MB-231 IC50 = 3100.0 nM 5.51 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... 19249204
PC-3 IC50 = 5900.0 nM 5.23 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 19249204
NON-PROTEIN TARGET IC50 = 9680.0 nM 5.01 Antiproliferative activity against human SMMC7721 cells after 72 hrs by MTT assa... 25728027
MCF7 IC50 = 70420.0 nM 4.15 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 25728027
No relevant target IC50 = 92020.0 nM 4.04 Antioxidant activity assessed as DPPH radical scavenging activity by spectrophot... 25728027
NON-PROTEIN TARGET IC50 = 97260.0 nM 4.01 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 25728027

Literature References

PubMed DOI Target Context # Activities
24275249 10.1016/j.ejmech.2013.10.073 Molecular identity unknown 10
25728027 10.1016/j.ejmech.2015.02.005 No relevant target 4
30108820 10.1039/C6MD00649C Candida albicans 3
30108820 10.1039/C6MD00649C Candida tropicalis 3
30108820 10.1039/C6MD00649C Pichia kudriavzevii 3
19249204 10.1016/j.bmcl.2009.01.104 LNCaP 2
19249204 10.1016/j.bmcl.2009.01.104 MCF7 2
19249204 10.1016/j.bmcl.2009.01.104 MDA-MB-231 2
25728027 10.1016/j.ejmech.2015.02.005 NON-PROTEIN TARGET 2
19249204 10.1016/j.bmcl.2009.01.104 PC-3 1
19249204 10.1016/j.bmcl.2009.01.104 MCF-10A 1
20060305 10.1016/j.bmc.2009.12.045 HCT-116 1
24275249 10.1016/j.ejmech.2013.10.073 U2OS 1
25728027 10.1016/j.ejmech.2015.02.005 MCF7 1
29223100 10.1016/j.ejmech.2017.11.048 Luciferin 4-monooxygenase 1

Data from ChEMBL 36 via Core Engine