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Compound Detail

CHEMBL108660

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Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108660
Phase Preclinical
Structure Type MOL
InChI Key RTORNQDWFDEDPT-UHFFFAOYSA-N
10
Targets
14
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
3.68
ALogP
3
HBA
0
HBD
39.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H14O3
MW 266.30
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.42

Activity Summary

IC50 14 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.8 8.75 1.6 2
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 7.74 7.74 18.2 3
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 5.71 5.71 1949.8 2
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.58 5.58 2620.0 1
Tyrosyl-DNA phosphodiesterase 1
CHEMBL1075138
 IC50 5.28 5.28 5280.0 1
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.14 5.14 7260.0 1
Cholinesterase
CHEMBL5763
 IC50 5.02 5.02 9600.0 1
Caspase-3
CHEMBL2334
 IC50 4.78 4.78 16500.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 4.68 4.68 21000.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 4.62 4.62 24100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 1.585 nM 8.8 Inhibition of human supersomes MAOB 17034132
Amine oxidase [flavin-containing] B IC50 = 2.0 nM 8.7 Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinolon... 27744252
Amine oxidase [flavin-containing] B IC50 = 18.2 nM 7.74 Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10% 11123983
Amine oxidase [flavin-containing] B IC50 = 18.2 nM 7.74 Inhibitory activity against monoamine oxidase B 11543689
Amine oxidase [flavin-containing] B IC50 = 18.2 nM 7.74 Inhibition of rat brain MAOB 17034132
Amine oxidase [flavin-containing] A IC50 = 1949.84 nM 5.71 Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10% 11123983
Amine oxidase [flavin-containing] A IC50 = 1949.84 nM 5.71 Inhibitory activity against monoamine oxidase A 11543689
Amine oxidase [flavin-containing] A IC50 = 2620.0 nM 5.58 Inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinolon... 27744252
Tyrosyl-DNA phosphodiesterase 1 IC50 = 5280.0 nM 5.28 Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GT... 27658793
Sentrin-specific protease 7 IC50 = 7260.0 nM 5.14 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Cholinesterase IC50 = 9600.0 nM 5.02 Inhibition of equine serum BuChE using S-butylthiocholine iodide as substrate pr... 27744252
Caspase-3 IC50 = 16500.0 nM 4.78 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
Sentrin-specific protease 8 IC50 = 21000.0 nM 4.68 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 6 IC50 = 24100.0 nM 4.62 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -

Literature References

PubMed DOI Target Context # Activities
17034132 10.1021/jm060441e Amine oxidase [flavin-containing] B 2
27744252 10.1016/j.ejmech.2016.09.041 Unchecked 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
11123983 10.1021/jm001028o Amine oxidase [flavin-containing] A 1
11123983 10.1021/jm001028o Amine oxidase [flavin-containing] B 1
11543689 10.1021/jm010894d Acetylcholinesterase 1
11543689 10.1021/jm010894d Amine oxidase [flavin-containing] A 1
11543689 10.1021/jm010894d Amine oxidase [flavin-containing] B 1
19477652 10.1016/j.bmc.2009.05.014 Unchecked 1
- 10.1039/C5MD00039D NON-PROTEIN TARGET 1
27658793 10.1016/j.bmc.2016.09.016 Tyrosyl-DNA phosphodiesterase 1 1
27744252 10.1016/j.ejmech.2016.09.041 Amine oxidase [flavin-containing] B 1
27744252 10.1016/j.ejmech.2016.09.041 Amine oxidase [flavin-containing] A 1
27744252 10.1016/j.ejmech.2016.09.041 Acetylcholinesterase 1
27744252 10.1016/j.ejmech.2016.09.041 Cholinesterase 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine