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Compound Detail

CHEMBL3546846

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N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3546846
Phase Preclinical
Structure Type MOL
InChI Key FFYGOYSNGFPHEN-LSDHHAIUSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

252.3
MW (Da)
2.75
ALogP
2
HBA
2
HBD
55.1
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N2O
MW 252.32
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.66

Activity Summary

IC50 4 meas. best 7.72
Ki 4 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LSD1/CoREST complex
CHEMBL3137262
 IC50 7.72 7.72 19.2 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 7.51 7.51 31.2 1
Lysine-specific histone demethylase 1A
CHEMBL6136
 Ki 5.96 5.96 1100.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 Ki 5.64 5.64 2300.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 5.46 5.46 3500.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.05 5.05 9000.0 1
Lysine-specific histone demethylase 2
CHEMBL1938208
 IC50 4.23 4.23 58300.0 1
Lysine-specific histone demethylase 2
CHEMBL1938208
 Ki 4.21 4.21 61000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LSD1/CoREST complex IC50 = 19.2 nM 7.72 Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using... 26702542
Amine oxidase [flavin-containing] A IC50 = 31.2 nM 7.51 Inhibition of human recombinant MAOA expressed in Pichia pastoris preincubated f... 26702542
Lysine-specific histone demethylase 1A Ki = 1100.0 nM 5.96 Inhibition of human LSD1 using H3K4Me1 peptide as substrate incubated for 60 min... 35200034
Amine oxidase [flavin-containing] A Ki = 2300.0 nM 5.64 Inhibition of recombinant human MAO-A using kynuramine as substrate 35200034
Amine oxidase [flavin-containing] B Ki = 3500.0 nM 5.46 Inhibition of recombinant human MAO-B using benzylamine as substrate 35200034
Amine oxidase [flavin-containing] B IC50 = 9000.0 nM 5.05 Inhibition of human recombinant MAOB expressed in Pichia pastoris preincubated f... 26702542
Lysine-specific histone demethylase 2 IC50 = 58300.0 nM 4.23 Inhibition of KDM1B (unknown origin) 26702542
Lysine-specific histone demethylase 2 Ki = 61000.0 nM 4.21 Inhibition of human LSD2 using H3K4Me2 peptide as substrate incubated for 60 min... 35200034

Literature References

PubMed DOI Target Context # Activities
26702542 10.1021/acs.jmedchem.5b01209 Lysine-specific histone demethylase 1A 2
26702542 10.1021/acs.jmedchem.5b01209 NON-PROTEIN TARGET 2
26702542 10.1021/acs.jmedchem.5b01209 LSD1/CoREST complex 1
26702542 10.1021/acs.jmedchem.5b01209 Amine oxidase [flavin-containing] A 1
26702542 10.1021/acs.jmedchem.5b01209 Amine oxidase [flavin-containing] B 1
26702542 10.1021/acs.jmedchem.5b01209 Lysine-specific histone demethylase 2 1
26702542 10.1021/acs.jmedchem.5b01209 Unchecked 1
35200034 10.1021/acs.jmedchem.1c02156 Amine oxidase [flavin-containing] B 1
35200034 10.1021/acs.jmedchem.1c02156 Lysine-specific histone demethylase 1A 1
35200034 10.1021/acs.jmedchem.1c02156 Lysine-specific histone demethylase 2 1
35200034 10.1021/acs.jmedchem.1c02156 Amine oxidase [flavin-containing] A 1

Data from ChEMBL 36 via Core Engine