Compound Detail

CHEMBL1797641

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NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1797641
Phase	Preclinical
Structure Type	MOL
InChI Key	HDVDLEPVLVTECB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

429.5

MW (Da)

3.98

ALogP

HBA

HBD

93.5

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H27N3O3
MW	429.52
Aromatic Rings	3
Heavy Atoms	32
NP-Likeness	-0.39

Activity Summary

Ki 11 meas. best 6.0

IC50 2 meas. best 5.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysine-specific histone demethylase 1A CHEMBL6136	Ki	6.0	5.8567	1000.0	3
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	5.92	5.92	1200.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	Ki	5.92	5.66	1200.0	4
LSD1/CoREST complex CHEMBL3137262	Ki	5.89	5.89	1300.0	1
Lysine-specific histone demethylase 1A CHEMBL6136	IC50	5.89	5.89	1300.0	1
Lysine-specific demethylase 5A CHEMBL3707461	Ki	4.7	4.7	20000.0	1
Lysine-specific histone demethylase 2 CHEMBL1938208	Ki	4.42	4.42	38000.0	1
Lysine-specific histone demethylase 1B CHEMBL4879491	Ki	4.42	4.42	38000.0	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
Amine oxidase [flavin-containing] A	IC50	=	1200.0	nM	5.92	Inhibition of human MAO-A using kynuramine/benzylamine as substrate	-
Amine oxidase [flavin-containing] A	Ki	=	1200.0	nM	5.92	Inhibition of MAO A	21955276
Amine oxidase [flavin-containing] A	Ki	=	1200.0	nM	5.92	Binding affinity to human recombinant MAO-A expressed in Pichia pastoris assesse...	36537915
Lysine-specific histone demethylase 1A	IC50	=	1300.0	nM	5.89	Inhibition of human LSD-1 using histone H3 peptide mono-methylated at Lys4 as su...	-
Lysine-specific histone demethylase 1A	Ki	=	1300.0	nM	5.89	Inhibition of LSD1	21955276
LSD1/CoREST complex	Ki	=	1300.0	nM	5.89	Inhibition of human recombinant LSD1/CoREST expressed in Escherichia coli using ...	36537915
Lysine-specific histone demethylase 1A	Ki	=	2100.0	nM	5.68	Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pas...	-
Amine oxidase [flavin-containing] A	Ki	=	4000.0	nM	5.4	Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pas...	-
Amine oxidase [flavin-containing] A	Ki	=	4000.0	nM	5.4	Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pas...	-
Lysine-specific demethylase 5A	Ki	=	20000.0	nM	4.7	Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pas...	-
Lysine-specific histone demethylase 2	Ki	=	38000.0	nM	4.42	Inhibition of LSD2	21955276
Lysine-specific histone demethylase 1B	Ki	=	38000.0	nM	4.42	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
21955276	10.1021/jm201048w	Lysine-specific histone demethylase 1A	1
21955276	10.1021/jm201048w	Amine oxidase [flavin-containing] A	1
21955276	10.1021/jm201048w	Amine oxidase [flavin-containing] B	1
21955276	10.1021/jm201048w	Lysine-specific histone demethylase 2	1
-	10.1039/C1MD00199J	Amine oxidase [flavin-containing] A	1
-	10.1039/C1MD00199J	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] A	1

Data from ChEMBL 36 via Core Engine