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Compound Detail

CHEMBL1797640

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

Basic Information

ChEMBL ID CHEMBL1797640
Phase Preclinical
Structure Type MOL
InChI Key FFYGOYSNGFPHEN-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
5
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

Ki 11 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 Ki 6.0 5.98 1000.0 2
LSD1/CoREST complex
CHEMBL3137262
 Ki 5.96 5.96 1100.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 Ki 5.64 5.64 2300.0 3
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 5.46 5.46 3500.0 3
Lysine-specific demethylase 5A
CHEMBL3707461
 Ki 4.21 4.21 61000.0 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 Ki = 1000.0 nM 6.0 Inhibition of LSD1 21596573
Lysine-specific histone demethylase 1A Ki = 1100.0 nM 5.96 Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pas... -
LSD1/CoREST complex Ki = 1100.0 nM 5.96 Inhibition of human recombinant LSD1/CoREST expressed in Escherichia coli using ... 36537915
Amine oxidase [flavin-containing] A Ki = 2300.0 nM 5.64 Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pas... -
Amine oxidase [flavin-containing] A Ki = 2300.0 nM 5.64 Binding affinity to human recombinant MAO-A expressed in Pichia pastoris assesse... 36537915
Amine oxidase [flavin-containing] A Ki = 2300.0 nM 5.64 Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pas... -
Amine oxidase [flavin-containing] B Ki = 3500.0 nM 5.46 Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pas... -
Amine oxidase [flavin-containing] B Ki = 3500.0 nM 5.46 Inhibition of human recombinant MAO-B expressed in Pichia pastoris assessed as i... 36537915
Amine oxidase [flavin-containing] B Ki = 3500.0 nM 5.46 Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pas... -
Lysine-specific demethylase 5A Ki = 61000.0 nM 4.21 Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pas... -
Lysine-specific histone demethylase 1B Ki = 61000.0 nM 4.21 Inhibition of mouse recombinant LSD2 expressed in Escherichia coli using Lys4 di... 36537915

Literature References

PubMed DOI Target Context # Activities
21596573 10.1016/j.bmc.2011.01.046 Lysine-specific histone demethylase 1A 1
36537915 10.1021/acs.jmedchem.2c01324 LSD1/CoREST complex 1
36537915 10.1021/acs.jmedchem.2c01324 Lysine-specific histone demethylase 1B 1
36537915 10.1021/acs.jmedchem.2c01324 Amine oxidase [flavin-containing] B 1
36537915 10.1021/acs.jmedchem.2c01324 Amine oxidase [flavin-containing] A 1

Data from ChEMBL 36 via Core Engine