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Compound Detail

CHEMBL4112191

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NC1CCC(N[C@H]2C[C@@H]2c2ccc(-c3ccc4cn[nH]c4c3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4112191
Phase Preclinical
Structure Type MOL
InChI Key YZUHPMZFIGGUPF-PELUFGRGSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

346.5
MW (Da)
3.95
ALogP
3
HBA
3
HBD
66.7
PSA (Ų)
0.67
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 C22H26N4
MW 346.48
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.87

Activity Summary

IC50 8 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 7.57 7.57 27.0 2
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.07 5.07 8480.0 3
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.05 5.05 8930.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 27.0 nM 7.57 Biological Assay: The compounds of the invention can be tested for their ability... -
Lysine-specific histone demethylase 1A IC50 = 27.0 nM 7.57 LSD1 Assays : Briefly, a fixed amount of LSD1 was incubated on ice for 15 minute... -
Amine oxidase [flavin-containing] B IC50 = 8480.0 nM 5.07 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] B IC50 = 8480.0 nM 5.07 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] B IC50 = 8480.0 nM 5.07 Monoamine Oxidase Assays : Briefly, a fixed amount of MAO (0.25 μg for MAO-A and... -
Amine oxidase [flavin-containing] A IC50 = 8930.0 nM 5.05 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] A IC50 = 8930.0 nM 5.05 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] A IC50 = 8930.0 nM 5.05 Monoamine Oxidase Assays : Briefly, a fixed amount of MAO (0.25 μg for MAO-A and... -

Data from ChEMBL 36 via Core Engine