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Compound Detail

CHEMBL3416425

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Cl.NC1CC1c1ccc(NC(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3416425
Phase Preclinical
Structure Type MOL
InChI Key VKBNZZXUIASQRX-UHFFFAOYSA-N
Parent Compound CHEMBL1797640
Active Moiety CHEMBL1797640
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
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 C16H17ClN2O
MW 288.78
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.66

Activity Summary

Ki 5 meas. best 5.96
IC50 3 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 7.72 7.72 19.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 7.51 7.51 31.0 1
LSD1/CoREST complex
CHEMBL3137262
 Ki 5.96 5.96 1100.0 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 8980.0 1
Lysine-specific histone demethylase 1B
CHEMBL4879491
 Ki 4.21 4.21 61000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 19.0 nM 7.72 Inhibition of human recombinant LSD1 expressed in Escherichia coli using methyla... 25768700
Amine oxidase [flavin-containing] A IC50 = 31.0 nM 7.51 Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for ... 25768700
Lysine-specific histone demethylase 1A Ki = 1100.0 nM 5.96 Inhibition of LSD1 (unknown origin) 25768700
LSD1/CoREST complex Ki = 1100.0 nM 5.96 Inhibition of human LSD1/CoREST expressed in Escherichia coli using histone H3 p... 32931269
Amine oxidase [flavin-containing] A Ki = 2300.0 nM 5.64 Inhibition of recombinant human MAO-A expressed in Pichia pastoris using kynuram... 32931269
Amine oxidase [flavin-containing] B Ki = 3500.0 nM 5.46 Inhibition of recombinant human MAO-B expressed in Pichia pastoris using benzyla... 32931269
Amine oxidase [flavin-containing] B IC50 = 8980.0 nM 5.05 Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for ... 25768700
Lysine-specific histone demethylase 1B Ki = 61000.0 nM 4.21 Inhibition of recombinant mouse LSD2 expressed in Escherichia coli using histone... 32931269

Literature References

PubMed DOI Target Context # Activities
25768700 10.1016/j.ejmech.2015.02.060 Lysine-specific histone demethylase 1A 4
25768700 10.1016/j.ejmech.2015.02.060 Amine oxidase [flavin-containing] A 1
25768700 10.1016/j.ejmech.2015.02.060 Amine oxidase [flavin-containing] B 1
32931269 10.1021/acs.jmedchem.0c00919 LSD1/CoREST complex 1
32931269 10.1021/acs.jmedchem.0c00919 Lysine-specific histone demethylase 1B 1
32931269 10.1021/acs.jmedchem.0c00919 Amine oxidase [flavin-containing] A 1
32931269 10.1021/acs.jmedchem.0c00919 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine