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Compound Detail

CHEMBL4113794

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NC1CCC(N[C@H]2C[C@@H]2c2ccc(OCc3ccccc3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4113794
Phase Preclinical
Structure Type MOL
InChI Key HPMSXSJJPUNVQO-FGGKUVOCSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

336.5
MW (Da)
3.98
ALogP
3
HBA
2
HBD
47.3
PSA (Ų)
0.84
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 C22H28N2O
MW 336.48
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.53

Activity Summary

IC50 11 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 7.4 7.4 40.0 3
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.01 6.01 980.0 4
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.79 5.79 1640.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 40.0 nM 7.4 Biological Assay: The compounds of the invention can be tested for their ability... -
Lysine-specific histone demethylase 1A IC50 = 40.0 nM 7.4 LSD1 Assays : Briefly, a fixed amount of LSD1 was incubated on ice for 15 minute... -
Lysine-specific histone demethylase 1A IC50 = 40.0 nM 7.4 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Amine oxidase [flavin-containing] B IC50 = 980.0 nM 6.01 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] B IC50 = 980.0 nM 6.01 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] B IC50 = 980.0 nM 6.01 Monoamine Oxidase Assays : Briefly, a fixed amount of MAO (0.25 μg for MAO-A and... -
Amine oxidase [flavin-containing] B IC50 = 980.0 nM 6.01 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -
Amine oxidase [flavin-containing] A IC50 = 1640.0 nM 5.79 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] A IC50 = 1640.0 nM 5.79 Fluorescence-Based (Inhibitor)-Screening Assay: In order to monitor MAO enzymati... -
Amine oxidase [flavin-containing] A IC50 = 1640.0 nM 5.79 Monoamine Oxidase Assays : Briefly, a fixed amount of MAO (0.25 μg for MAO-A and... -
Amine oxidase [flavin-containing] A IC50 = 1640.0 nM 5.79 Biological Assays-Inhibition of LSD1: Briefly, a fixed amount of LSD1 was incuba... -

Data from ChEMBL 36 via Core Engine