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Compound Detail

CHEMBL105360

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COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL105360
Phase Preclinical
Structure Type MOL
InChI Key HJTVQHVGMGKONQ-LUZURFALSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
3.36
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H18O5
MW 338.36
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.93

Activity Summary

IC50 9 meas. best 5.81
Ki 1 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 Ki 6.04 6.04 910.0 1
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 5.81 5.81 1560.0 2
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.61 5.61 2450.0 1
HT-1080
CHEMBL614580
 IC50 5.12 5.12 7500.0 1
WRL68
CHEMBL612587
 IC50 4.58 4.58 26300.0 1
A549
CHEMBL392
 IC50 4.55 4.55 28200.0 1
Sortase A
CHEMBL5362
 IC50 4.15 4.15 70300.0 1
MCF7
CHEMBL387
 IC50 4.04 4.04 92100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A Ki = 910.0 nM 6.04 Inhibition of human MAO-A assessed as inhibition constant using kynuramine as su... 32942081
ATP-dependent translocase ABCB1 IC50 = 1560.0 nM 5.81 Inhibition of P-gp1 efflux in human Flp-In-293 cells using rhodamine as substrat... 35751979
ATP-dependent translocase ABCB1 IC50 = 1560.0 nM 5.81 Inhibition of P-gp1 efflux in human Flp-In-293 cells using calcein-AM as substra... 35751979
Amine oxidase [flavin-containing] B IC50 = 2450.0 nM 5.61 Inhibition of human MAO-B using benzylamine as substrate 32942081
HT-1080 IC50 = 7500.0 nM 5.12 Decrease in UPA expression in human HT1080 cells 31336310
WRL68 IC50 = 26300.0 nM 4.58 Cytotoxicity against human WRL68 cells preincubated for 4 hrs followed by incuba... 29605808
A549 IC50 = 28200.0 nM 4.55 Cytotoxicity against human A549 cells preincubated for 4 hrs followed by incubat... 29605808
Sortase A IC50 = 70300.0 nM 4.15 Inhibition of Staphylococcus aureus SrtA using EDANS-Dabcyl as substrate by FRET... 34516107
MCF7 IC50 = 92100.0 nM 4.04 Cytotoxicity against human MCF7 cells preincubated for 4 hrs followed by incubat... 29605808

Literature References

PubMed DOI Target Context # Activities
31336310 10.1016/j.ejmech.2019.07.034 SK-OV-3 3
35751979 10.1016/j.ejmech.2022.114542 ATP-dependent translocase ABCB1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
30560664 10.1021/acs.jnatprod.8b00822 Unchecked 1
- 10.6019/EOS300108 HepG2 1
32942081 10.1016/j.ejmech.2020.112787 Amine oxidase [flavin-containing] B 1
32942081 10.1016/j.ejmech.2020.112787 Amine oxidase [flavin-containing] A 1
34516107 10.1021/acs.jmedchem.1c00386 Staphylococcus aureus 1
34516107 10.1021/acs.jmedchem.1c00386 Sortase A 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
28068085 10.1021/acs.jnatprod.6b00331 Voltage-gated L-type calcium channel 1
31336310 10.1016/j.ejmech.2019.07.034 MDA-MB-231 1
31336310 10.1016/j.ejmech.2019.07.034 HT-1080 1
29605808 10.1016/j.ejmech.2018.03.063 A549 1
29605808 10.1016/j.ejmech.2018.03.063 A-431 1
29605808 10.1016/j.ejmech.2018.03.063 WRL68 1
29605808 10.1016/j.ejmech.2018.03.063 MCF7 1
29605808 10.1016/j.ejmech.2018.03.063 DLD-1 1

Data from ChEMBL 36 via Core Engine