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Compound Detail

CHEMBL1795981

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NC1CC1c1ccc(NC(=O)OCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1795981
Phase Preclinical
Structure Type MOL
InChI Key INASJSARAJHICW-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
3.25
ALogP
3
HBA
2
HBD
64.3
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N2O2
MW 282.34
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.45

Activity Summary

Ki 8 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 Ki 6.3 6.3 500.0 2
Lysine-specific histone demethylase 1A
CHEMBL6136
 Ki 6.0 5.8067 1000.0 3
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 5.13 5.13 7400.0 2
Lysine-specific demethylase 5A
CHEMBL3707461
 Ki 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A Ki = 500.0 nM 6.3 Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pas... -
Amine oxidase [flavin-containing] A Ki = 500.0 nM 6.3 Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pas... -
Lysine-specific histone demethylase 1A Ki = 1000.0 nM 6.0 Inhibition of LSD1 21596573
Lysine-specific histone demethylase 1A Ki = 1900.0 nM 5.72 Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pas... -
Lysine-specific histone demethylase 1A Ki = 2000.0 nM 5.7 Inhibition of human LSD1 21382717
Amine oxidase [flavin-containing] B Ki = 7400.0 nM 5.13 Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pas... -
Amine oxidase [flavin-containing] B Ki = 7400.0 nM 5.13 Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pas... -
Lysine-specific demethylase 5A Ki = 20000.0 nM 4.7 Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pas... -

Literature References

PubMed DOI Target Context # Activities
21596573 10.1016/j.bmc.2011.01.046 Lysine-specific histone demethylase 1A 1
21382717 10.1016/j.bmc.2011.02.017 Lysine-specific histone demethylase 1A 1

Data from ChEMBL 36 via Core Engine