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Compound Detail

CHEMBL1383041

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O=C1/C(=C/c2ccc(O)cc2)COc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1383041
Phase Preclinical
Structure Type MOL
InChI Key NIGIWYGQQJWVST-FMIVXFBMSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

252.3
MW (Da)
3.05
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12O3
MW 252.27
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.31

Activity Summary

IC50 10 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 7.26 6.0467 55.4 3
HL-60
CHEMBL383
 IC50 5.24 5.24 5700.0 1
NALM-6
CHEMBL614187
 IC50 4.49 4.49 32300.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 4.35 4.35 44400.0 1
WM-115
CHEMBL1075611
 IC50 4.16 4.16 69000.0 1
Macrophage migration inhibitory factor
CHEMBL2085
 IC50 4.14 4.14 72700.0 1
Acetylcholinesterase
CHEMBL220
 IC50 4.0 4.0 99900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 55.37 nM 7.26 Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... 21405131
Amine oxidase [flavin-containing] B IC50 = 242.0 nM 6.62 Inhibition of recombinant human MAO-B assessed as reduction in H2O2 production u... 30108857
HL-60 IC50 = 5700.0 nM 5.24 Cytotoxicity against human HL60 cells after 46 hrs by MTT assay 23756061
NALM-6 IC50 = 32300.0 nM 4.49 Cytotoxicity against human NALM6 cells after 46 hrs by MTT assay 23756061
Acetylcholinesterase IC50 = 44400.0 nM 4.35 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 30108857
Amine oxidase [flavin-containing] B IC50 = 54954.09 nM 4.26 Inhibition of MAO-B (unknown origin) 24169316
WM-115 IC50 = 69000.0 nM 4.16 Cytotoxicity against human WM115 cells after 46 hrs by MTT assay 23756061
Macrophage migration inhibitory factor IC50 = 72700.0 nM 4.14 Inhibition of human recombinant MIF enolase activity using phenylpyruvate as sub... 36587420
Acetylcholinesterase IC50 = 99900.0 nM 4.0 Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrat... 30108857

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-012-0058-2 MVLN 3
30108857 10.1039/C7MD00199A Unchecked 3
24169316 10.1016/j.bmc.2013.10.004 Amine oxidase [flavin-containing] B 2
30108857 10.1039/C7MD00199A Cholinesterase 2
30108857 10.1039/C7MD00199A Acetylcholinesterase 2
36587420 10.1016/j.ejmech.2022.115050 Macrophage migration inhibitory factor 2
21405131 10.1021/jm1013709 Amine oxidase [flavin-containing] A 1
21405131 10.1021/jm1013709 Amine oxidase [flavin-containing] B 1
- 10.1007/s00044-012-0058-2 Estrogen receptor 1
23756061 10.1016/j.bmcl.2013.05.044 WM-115 1
23756061 10.1016/j.bmcl.2013.05.044 NALM-6 1
23756061 10.1016/j.bmcl.2013.05.044 HL-60 1
23756061 10.1016/j.bmcl.2013.05.044 No relevant target 1
30108857 10.1039/C7MD00199A Amine oxidase [flavin-containing] B 1
30108857 10.1039/C7MD00199A Amine oxidase [flavin-containing] A 1

Data from ChEMBL 36 via Core Engine