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Compound Detail

CHEMBL34398

4'-METHOXYCHALCONE
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COc1ccc(C(=O)/C=C/c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL34398
Name 4'-METHOXYCHALCONE
Phase Preclinical
Structure Type MOL
InChI Key KJHHAPASNNVTSN-KPKJPENVSA-N
9
Targets
14
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

238.3
MW (Da)
3.59
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.60
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 C16H14O2
MW 238.29
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.14

Activity Summary

IC50 9 meas. best 6.75
EC50 4 meas. best 4.8
Ki 1 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 7.66 7.66 21.9 1
Cytochrome P450 1B1
CHEMBL4878
 IC50 6.75 6.75 180.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.33 6.33 471.0 1
GroEL/GroES
CHEMBL4106139
 IC50 4.89 4.705 13000.0 2
Unchecked
CHEMBL612545
 IC50 4.89 4.72 13000.0 3
Tumor necrosis factor receptor superfamily member 1A
CHEMBL3378
 IC50 4.85 4.85 14000.0 1
HCT-116
CHEMBL394
 EC50 4.8 4.785 16000.0 2
HSP60/HSP10
CHEMBL4106131
 IC50 4.8 4.8 16000.0 1
HT-29
CHEMBL384
 EC50 4.64 4.64 23000.0 1
DLD-1
CHEMBL614285
 EC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B Ki = 21.9 nM 7.66 Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI cell... 34262643
Cytochrome P450 1B1 IC50 = 180.0 nM 6.75 Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin 37315474
Amine oxidase [flavin-containing] B IC50 = 471.0 nM 6.33 Inhibition of recombinant human MAOB using benzylamine as substrate after 30 min... 26337020
GroEL/GroES IC50 = 13000.0 nM 4.89 Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... 30852084
Unchecked IC50 = 13000.0 nM 4.89 Inhibition of Escherichia coli GroEL expressed in NEB-5-alpha Escherichia coli c... 36356534
Tumor necrosis factor receptor superfamily member 1A IC50 = 14000.0 nM 4.85 Inhibition of TNF-alpha-induced VCAM-1 expression 15006393
HCT-116 EC50 = 16000.0 nM 4.8 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36356534
HSP60/HSP10 IC50 = 16000.0 nM 4.8 Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia co... 30852084
Unchecked IC50 = 16000.0 nM 4.8 Inhibition of human mitochondrial HSP60 expressed in Escherichia coli Rosetta 2 ... 36356534
HCT-116 EC50 = 17000.0 nM 4.77 Cytotoxicity against p53-/- human HCT-116 cells assessed as reduction in cell vi... 36356534
HT-29 EC50 = 23000.0 nM 4.64 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... 36356534
GroEL/GroES IC50 = 30000.0 nM 4.52 Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... 30852084
Unchecked IC50 = 34000.0 nM 4.47 Inhibition of Escherichia coli GroEL expressed in NEB-5-alpha Escherichia coli c... 36356534
DLD-1 EC50 = 35000.0 nM 4.46 Cytotoxicity against human DLD-1 cells assessed as reduction in cell viability i... 36356534

Literature References

PubMed DOI Target Context # Activities
36356534 10.1016/j.bmc.2022.117072 Unchecked 7
- 10.1007/s00044-012-9969-1 Mus musculus 6
30852084 10.1016/j.bmcl.2019.02.028 Unchecked 5
30852084 10.1016/j.bmcl.2019.02.028 GroEL/GroES 4
28743509 10.1016/j.bmcl.2017.07.042 HCT-116 3
36356534 10.1016/j.bmc.2022.117072 HCT-116 2
21539383 10.1021/jm2002348 Nuclear factor erythroid 2-related factor 2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
34262643 10.1021/acsmedchemlett.1c00238 Unchecked 2
- 10.1007/s00044-012-9969-1 Rattus norvegicus 1
23229055 10.1016/j.ejmech.2012.10.038 Staphylococcus aureus 1
23229055 10.1016/j.ejmech.2012.10.038 Pseudomonas aeruginosa 1
37315474 10.1016/j.ejmech.2023.115552 Cytochrome P450 1B1 1
23229055 10.1016/j.ejmech.2012.10.038 Dickeya chrysanthemi 1
23229055 10.1016/j.ejmech.2012.10.038 Xanthomonas oryzae 1
19683930 10.1016/j.bmc.2009.02.052 Giardia intestinalis 1
19683930 10.1016/j.bmc.2009.02.052 Pseudomonas aeruginosa 1
19683930 10.1016/j.bmc.2009.02.052 Staphylococcus aureus 1
19683930 10.1016/j.bmc.2009.02.052 Enterococcus faecalis 1
8496911 10.1021/jm00062a016 Homo sapiens 1

Data from ChEMBL 36 via Core Engine