Compound Detail

CHEMBL3108958

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N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccnc(-c3cc(C(=O)O)ccn3)c2)cc1.O=C(O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3108958
Phase	Preclinical
Structure Type	MOL
InChI Key	RISAYHSKDUNHCU-MCJVGQIASA-N
Parent Compound	CHEMBL3139232
Active Moiety	CHEMBL3139232

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

374.4

MW (Da)

2.91

ALogP

HBA

HBD

118.2

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 7.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysine-specific demethylase 4C CHEMBL6175	IC50	7.16	7.16	70.0	1
Lysine-specific demethylase 3A CHEMBL1938209	IC50	6.85	6.85	140.0	1
Lysine-specific demethylase 5C CHEMBL2163176	IC50	6.72	6.72	190.0	1
Lysine-specific demethylase 2A CHEMBL1938210	IC50	6.66	6.66	220.0	1
Lysine-specific demethylase 4E CHEMBL1293226	IC50	6.38	6.38	420.0	1
Lysine-specific histone demethylase 1A CHEMBL6136	IC50	5.66	5.66	2200.0	1
Lysine-specific demethylase 6B CHEMBL1938211	IC50	5.57	5.57	2700.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	4.45	4.45	35400.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	4.33	4.33	47000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysine-specific demethylase 4C	IC50	=	70.0	nM	7.16	Inhibition of recombinant JMJD2C (unknown origin) incubated for 15 mins prior to...	24325601
Lysine-specific demethylase 3A	IC50	=	140.0	nM	6.85	Inhibition of recombinant JMJD1A (unknown origin) incubated for 15 mins prior to...	24325601
Lysine-specific demethylase 5C	IC50	=	190.0	nM	6.72	Inhibition of recombinant JARID1C (unknown origin) incubated for 15 mins prior t...	24325601
Lysine-specific demethylase 2A	IC50	=	220.0	nM	6.66	Inhibition of recombinant FBXL11 (unknown origin) incubated for 15 mins prior to...	24325601
Lysine-specific demethylase 4E	IC50	=	420.0	nM	6.38	Inhibition of recombinant JMJD2E (unknown origin) incubated for 15 mins prior to...	24325601
Lysine-specific histone demethylase 1A	IC50	=	2200.0	nM	5.66	Inhibition of human recombinant His-tagged LSD1 (171 to 836) assessed as hydroge...	24325601
Lysine-specific demethylase 6B	IC50	=	2700.0	nM	5.57	Inhibition of recombinant JMJD3 (unknown origin) incubated for 15 mins prior to ...	24325601
Amine oxidase [flavin-containing] A	IC50	=	35400.0	nM	4.45	Inhibition of human recombinant MAO-A expressed in Pichia pastoris using kynuram...	24325601
Amine oxidase [flavin-containing] B	IC50	=	47000.0	nM	4.33	Inhibition of human recombinant MAO-B expressed in Pichia pastoris using benzyla...	24325601

PubMed	DOI	Target Context	# Activities
24325601	10.1021/jm4012802	Hypoxia-inducible factor 1-alpha inhibitor	1
24325601	10.1021/jm4012802	Egl nine homolog 1	1
24325601	10.1021/jm4012802	Amine oxidase [flavin-containing] B	1
24325601	10.1021/jm4012802	Amine oxidase [flavin-containing] A	1
24325601	10.1021/jm4012802	Lysine-specific demethylase 6B	1
24325601	10.1021/jm4012802	Lysine-specific histone demethylase 1A	1
24325601	10.1021/jm4012802	Lysine-specific demethylase 4E	1
24325601	10.1021/jm4012802	Lysine-specific demethylase 2A	1
24325601	10.1021/jm4012802	Lysine-specific demethylase 5C	1
24325601	10.1021/jm4012802	Lysine-specific demethylase 3A	1
24325601	10.1021/jm4012802	Lysine-specific demethylase 4C	1

Data from ChEMBL 36 via Core Engine