Compound Detail

CHEMBL3108952

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(O)c3ncccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3108952
Phase	Preclinical
Structure Type	MOL
InChI Key	IOISINYXKTVMBM-IDVLALEDSA-N
Parent Compound	CHEMBL3139229
Active Moiety	CHEMBL3139229

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

319.4

MW (Da)

3.01

ALogP

HBA

HBD

88.2

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysine-specific demethylase 4C CHEMBL6175	IC50	5.92	5.92	1200.0	1
Lysine-specific demethylase 4E CHEMBL1293226	IC50	5.41	5.41	3900.0	1
Lysine-specific demethylase 2A CHEMBL1938210	IC50	5.11	5.11	7800.0	1
Egl nine homolog 1 CHEMBL5697	IC50	5.07	5.07	8500.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	5.05	5.05	8900.0	1
Hypoxia-inducible factor 1-alpha inhibitor CHEMBL5909	IC50	4.6	4.6	25000.0	1
Lysine-specific demethylase 5C CHEMBL2163176	IC50	4.58	4.58	26000.0	1
Lysine-specific demethylase 6B CHEMBL1938211	IC50	4.57	4.57	27000.0	1
Lysine-specific demethylase 3A CHEMBL1938209	IC50	4.51	4.51	31000.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	4.09	4.09	81000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysine-specific demethylase 4C	IC50	=	1200.0	nM	5.92	Inhibition of recombinant JMJD2C (unknown origin) incubated for 15 mins prior to...	24325601
Lysine-specific demethylase 4E	IC50	=	3900.0	nM	5.41	Inhibition of recombinant JMJD2E (unknown origin) incubated for 15 mins prior to...	24325601
Lysine-specific demethylase 2A	IC50	=	7800.0	nM	5.11	Inhibition of recombinant FBXL11 (unknown origin) incubated for 15 mins prior to...	24325601
Egl nine homolog 1	IC50	=	8500.0	nM	5.07	Inhibition of PHD2 (unknown origin) by mass spectrometry	24325601
Amine oxidase [flavin-containing] A	IC50	=	8900.0	nM	5.05	Inhibition of human recombinant MAO-A expressed in Pichia pastoris using kynuram...	24325601
Hypoxia-inducible factor 1-alpha inhibitor	IC50	=	25000.0	nM	4.6	Inhibition of FIH (unknown origin) by mass spectrometry	24325601
Lysine-specific demethylase 5C	IC50	=	26000.0	nM	4.58	Inhibition of recombinant JARID1C (unknown origin) incubated for 15 mins prior t...	24325601
Lysine-specific demethylase 6B	IC50	=	27000.0	nM	4.57	Inhibition of recombinant JMJD3 (unknown origin) incubated for 15 mins prior to ...	24325601
Lysine-specific demethylase 3A	IC50	=	31000.0	nM	4.51	Inhibition of recombinant JMJD1A (unknown origin) incubated for 15 mins prior to...	24325601
Amine oxidase [flavin-containing] B	IC50	=	81000.0	nM	4.09	Inhibition of human recombinant MAO-B expressed in Pichia pastoris using benzyla...	24325601

PubMed	DOI	Target Context	# Activities
24325601	10.1021/jm4012802	LNCaP	6
24325601	10.1021/jm4012802	HCT-116	5
24325601	10.1021/jm4012802	Unchecked	4
24325601	10.1021/jm4012802	HeLa	4
24325601	10.1021/jm4012802	Lysine-specific histone demethylase 1A	1
24325601	10.1021/jm4012802	Amine oxidase [flavin-containing] B	1
24325601	10.1021/jm4012802	Lysine-specific demethylase 3A	1
24325601	10.1021/jm4012802	Lysine-specific demethylase 6B	1
24325601	10.1021/jm4012802	Lysine-specific demethylase 5C	1
24325601	10.1021/jm4012802	Hypoxia-inducible factor 1-alpha inhibitor	1
24325601	10.1021/jm4012802	Amine oxidase [flavin-containing] A	1
24325601	10.1021/jm4012802	Egl nine homolog 1	1
24325601	10.1021/jm4012802	Lysine-specific demethylase 2A	1
24325601	10.1021/jm4012802	ADMET	1
24325601	10.1021/jm4012802	Lysine-specific demethylase 4E	1
24325601	10.1021/jm4012802	Lysine-specific demethylase 4C	1

Data from ChEMBL 36 via Core Engine