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Compound Detail

CHEMBL4107618

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N[C@@H]1CCN(C2CCC(N[C@H]3C[C@@H]3c3ccccc3)CC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4107618
Phase Preclinical
Structure Type MOL
InChI Key HEOKXBMRYSEMPZ-VVUWUOFOSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

299.5
MW (Da)
2.48
ALogP
3
HBA
2
HBD
41.3
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 C19H29N3
MW 299.46
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.61

Activity Summary

Ki 11 meas. best 7.3
IC50 3 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 Ki 7.3 7.3 50.0 3
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 7.09 7.09 81.0 3
Amine oxidase [flavin-containing] A
CHEMBL1951
 Ki 4.7 4.695 20000.0 4
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 4.7 4.695 20000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A Ki = 50.0 nM 7.3 Biological Assay: The compounds of the invention can be tested for their ability... -
Lysine-specific histone demethylase 1A Ki = 50.0 nM 7.3 LSD1 Assays : Briefly, a fixed amount of LSD1 was incubated on ice for 15 minute... -
Lysine-specific histone demethylase 1A Ki = 50.0 nM 7.3 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Lysine-specific histone demethylase 1A IC50 = 81.0 nM 7.09 Biological Assay: The compounds of the invention can be tested for their ability... -
Lysine-specific histone demethylase 1A IC50 = 81.0 nM 7.09 LSD1 Assays : Briefly, a fixed amount of LSD1 was incubated on ice for 15 minute... -
Lysine-specific histone demethylase 1A IC50 = 81.0 nM 7.09 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Amine oxidase [flavin-containing] A Ki = 20000.0 nM 4.7 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] B Ki = 20000.0 nM 4.7 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] A Ki = 20000.0 nM 4.7 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] B Ki = 20000.0 nM 4.7 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] A Ki = 20500.0 nM 4.69 Monoamine Oxidase Assays : Briefly, a fixed amount of MAO (0.25 μg for MAO-A and... -
Amine oxidase [flavin-containing] B Ki = 20500.0 nM 4.69 Monoamine Oxidase Assays : Briefly, a fixed amount of MAO (0.25 μg for MAO-A and... -
Amine oxidase [flavin-containing] A Ki = 20500.0 nM 4.69 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Amine oxidase [flavin-containing] B Ki = 20500.0 nM 4.69 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -

Data from ChEMBL 36 via Core Engine