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Compound Detail

CHEMBL1645548

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Cc1nccc2c1[nH]c1cc(OCC3CCCCC3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1645548
Phase Preclinical
Structure Type MOL
InChI Key XPNBZXYLKBNCSU-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
4.98
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N2O
MW 294.40
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.03

Activity Summary

IC50 8 meas. best 8.3
Ki 2 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 Ki 8.37 8.37 4.3 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 8.3 7.48 5.0 2
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 6.65 6.65 221.6 1
T98G
CHEMBL614775
 IC50 5.14 5.14 7200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.12 5.1 7500.0 2
OE33
CHEMBL1075556
 IC50 5.09 5.09 8100.0 1
Hs 683
CHEMBL612596
 IC50 4.66 4.66 22000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A Ki = 4.3 nM 8.37 Inhibition of human recombinant MAO-A expressed in baculovirus-infected Bacillus... 21183355
Amine oxidase [flavin-containing] A IC50 = 5.0 nM 8.3 Inhibition of MAO-A (unknown origin) 33528252
Amine oxidase [flavin-containing] A IC50 = 220.0 nM 6.66 Inhibition of MAO-A (unknown origin) 33528252
Amine oxidase [flavin-containing] B Ki = 221.6 nM 6.65 Inhibition of human recombinant MAO-B expressed in baculovirus-infected Bacillus... 21183355
T98G IC50 = 7200.0 nM 5.14 Growth inhibition of human T98G cells after 3 days by MTT assay 22770529
NON-PROTEIN TARGET IC50 = 7500.0 nM 5.12 Growth inhibition of human U373 cells after 3 days by MTT assay 22770529
OE33 IC50 = 8100.0 nM 5.09 Growth inhibition of human OE33 cells after 3 days by MTT assay 22770529
NON-PROTEIN TARGET IC50 = 8300.0 nM 5.08 Growth inhibition of human OE21 cells after 3 days by MTT assay 22770529
Hs 683 IC50 = 22000.0 nM 4.66 Growth inhibition of human Hs 683 cells after 3 days by MTT assay 22770529
Hs 683 IC50 = 22000.0 nM 4.66 Cytostatic activity against human Hs683 cells after 72 hrs by videomicroscopy 25747498

Literature References

PubMed DOI Target Context # Activities
22770529 10.1021/jm300542e NON-PROTEIN TARGET 2
33528252 10.1021/acs.jmedchem.0c01887 Amine oxidase [flavin-containing] A 2
21183355 10.1016/j.bmc.2010.11.041 Amine oxidase [flavin-containing] A 1
21183355 10.1016/j.bmc.2010.11.041 Amine oxidase [flavin-containing] B 1
22770529 10.1021/jm300542e OE33 1
22770529 10.1021/jm300542e Hs 683 1
22770529 10.1021/jm300542e T98G 1
25747498 10.1016/j.ejmech.2015.02.044 Hs 683 1

Data from ChEMBL 36 via Core Engine