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Compound Detail

CHEMBL141530

ECHINATIN
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COc1cc(O)ccc1/C=C/C(=O)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141530
Name ECHINATIN
Phase Preclinical
Structure Type MOL
InChI Key QJKMIJNRNRLQSS-WEVVVXLNSA-N
8
Targets
8
Activities
1
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

270.3
MW (Da)
3.00
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H14O4
MW 270.28
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.41

Activity Summary

IC50 8 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SNU-638
CHEMBL614935
 IC50 4.98 4.98 10410.0 1
T47D
CHEMBL614361
 IC50 4.92 4.92 12110.0 1
Unchecked
CHEMBL612545
 IC50 4.66 4.66 21670.0 1
Procathepsin L
CHEMBL3837
 IC50 4.52 4.52 30340.0 1
Tyrosyl-DNA phosphodiesterase 1
CHEMBL1075138
 IC50 4.35 4.35 45000.0 1
Cathepsin B
CHEMBL4072
 IC50 4.24 4.24 57680.0 1
Leishmania donovani
CHEMBL367
 IC50 4.17 4.17 68000.0 1
ADMET
CHEMBL612558
 IC50 4.03 4.03 94000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 685.92 ng.hr.mL-1 Rattus norvegicus
AUC 1154.92 ng.hr.mL-1 Rattus norvegicus
Cmax 844.68 nM Rattus norvegicus
MRT 3.98 hr Rattus norvegicus
T1/2 7.32 hr Rattus norvegicus
Tmax 0.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SNU-638 IC50 = 10410.0 nM 4.98 Cytotoxicity against human SNU638 cells by MTT assay 23608763
T47D IC50 = 12110.0 nM 4.92 Cytotoxicity against human T47D cells by MTT assay 23608763
Unchecked IC50 = 21670.0 nM 4.66 Inhibition of Escherichia coli 0157:H7 AI-2 incubated for 3.5 hrs in dark condit... 37659218
Procathepsin L IC50 = 30340.0 nM 4.52 Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate after 30 ... 23608763
Tyrosyl-DNA phosphodiesterase 1 IC50 = 45000.0 nM 4.35 Inhibition of TDP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) usi... 32345458
Cathepsin B IC50 = 57680.0 nM 4.24 Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate after 30 mi... 23608763
Leishmania donovani IC50 = 68000.0 nM 4.17 Tested in vitro for anti-leishmanial activity against Leishmania donovani 9822551
ADMET IC50 = 94000.0 nM 4.03 Inhibitory activity against phytohemagglutininin A-induced proliferation of huma... 9822551

Literature References

PubMed DOI Target Context # Activities
28835349 10.1016/j.bmc.2017.08.018 Rattus norvegicus 11
26841168 10.1021/acs.jnatprod.5b00877 Mus musculus 9
26841168 10.1021/acs.jnatprod.5b00877 Nuclear factor erythroid 2-related factor 2 8
29224994 10.1016/j.bmc.2017.11.046 Mus musculus 6
28835349 10.1016/j.bmc.2017.08.018 Mus musculus 6
- 10.1016/0960-894X(95)00053-V Leishmania major 5
- 10.1016/0960-894X(95)00053-V ADMET 5
21123068 10.1016/j.bmcl.2010.11.016 Neuraminidase 5
- 10.1016/0960-894X(95)00053-V Leishmania donovani 4
28835349 10.1016/j.bmc.2017.08.018 Nuclear factor erythroid 2-related factor 2 3
37659218 10.1016/j.bmc.2023.117454 Escherichia coli 2
32345458 10.1016/j.bmc.2020.115527 Tyrosyl-DNA phosphodiesterase 1 2
32345458 10.1016/j.bmc.2020.115527 MCF7 2
23608763 10.1016/j.bmcl.2013.03.106 DNA topoisomerase 2-alpha 2
23608763 10.1016/j.bmcl.2013.03.106 DNA topoisomerase 1 2
23608763 10.1016/j.bmcl.2013.03.106 SNU-638 1
23608763 10.1016/j.bmcl.2013.03.106 Procathepsin L 1
23608763 10.1016/j.bmcl.2013.03.106 T47D 1
37683361 10.1016/j.ejmech.2023.115791 RAW264.7 1
19632832 10.1016/j.bmcl.2009.07.054 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine