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Compound Detail

CHEMBL4106496

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Cc1cccc(CNc2ccc([C@H]3C[C@@H]3NC3CCC(N)CC3)cn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4106496
Phase Preclinical
Structure Type MOL
InChI Key YIHUNTSCCUBOJN-VFUGHAIPSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

350.5
MW (Da)
3.72
ALogP
4
HBA
3
HBD
63.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30N4
MW 350.51
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.97

Activity Summary

IC50 11 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 7.38 7.38 42.0 3
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.44 5.44 3620.0 4
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.29 4.29 51700.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 42.0 nM 7.38 Biological Assay: The compounds of the invention can be tested for their ability... -
Lysine-specific histone demethylase 1A IC50 = 42.0 nM 7.38 LSD1 Assays : Briefly, a fixed amount of LSD1 was incubated on ice for 15 minute... -
Lysine-specific histone demethylase 1A IC50 = 42.0 nM 7.38 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Amine oxidase [flavin-containing] B IC50 = 3620.0 nM 5.44 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] B IC50 = 3620.0 nM 5.44 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] B IC50 = 3620.0 nM 5.44 Monoamine Oxidase Assays : Briefly, a fixed amount of MAO (0.25 μg for MAO-A and... -
Amine oxidase [flavin-containing] B IC50 = 3620.0 nM 5.44 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Amine oxidase [flavin-containing] A IC50 = 51700.0 nM 4.29 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] A IC50 = 51700.0 nM 4.29 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] A IC50 = 51700.0 nM 4.29 Monoamine Oxidase Assays : Briefly, a fixed amount of MAO (0.25 μg for MAO-A and... -
Amine oxidase [flavin-containing] A IC50 = 51700.0 nM 4.29 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -

Data from ChEMBL 36 via Core Engine