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Compound Detail

CHEMBL4110561

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Cc1ccc(-c2ccc([C@H]3C[C@@H]3NC3CCC(N)CC3)cn2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4110561
Phase Preclinical
Structure Type MOL
InChI Key HZDYKFBUGRBRMH-ZZVGESKWSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

337.5
MW (Da)
3.48
ALogP
4
HBA
3
HBD
71.2
PSA (Ų)
0.80
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 C21H27N3O
MW 337.47
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.33

Activity Summary

IC50 11 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 7.08 7.08 83.0 3
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.3 4.3 50000.0 3
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.0 4.0 100000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 83.0 nM 7.08 Biological Assay: The compounds of the invention can be tested for their ability... -
Lysine-specific histone demethylase 1A IC50 = 83.0 nM 7.08 LSD1 Assays : Briefly, a fixed amount of LSD1 was incubated on ice for 15 minute... -
Lysine-specific histone demethylase 1A IC50 = 83.0 nM 7.08 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Amine oxidase [flavin-containing] B IC50 = 50000.0 nM 4.3 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] B IC50 = 50000.0 nM 4.3 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] B IC50 = 50000.0 nM 4.3 Monoamine Oxidase Assays : Briefly, a fixed amount of MAO (0.25 μg for MAO-A and... -
Amine oxidase [flavin-containing] A IC50 = 100000.0 nM 4.0 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] A IC50 = 100000.0 nM 4.0 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] A IC50 = 100000.0 nM 4.0 Monoamine Oxidase Assays : Briefly, a fixed amount of MAO (0.25 μg for MAO-A and... -

Data from ChEMBL 36 via Core Engine