Compound Detail

CHEMBL4636174

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CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(S(C)(=O)=O)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4636174
Phase	Preclinical
Structure Type	MOL
InChI Key	WQEVIVDRGVUEPK-ZMLPJBHDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

360.5

MW (Da)

2.88

ALogP

HBA

HBD

49.4

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 8.22

IC50 1 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysine-specific histone demethylase 1A CHEMBL6136	IC50	8.4	8.4	4.0	1
Lysine-specific histone demethylase 1A CHEMBL6136	EC50	8.22	8.22	6.0	1

Parameter	Value	Units	Species
CL	812.0	mL.min-1.g-1	Mus musculus
CL	80.0	mL.min-1.g-1	Rattus norvegicus
CL	105.0	mL.min-1.g-1	Canis lupus familiaris
CL	67.0	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysine-specific histone demethylase 1A	IC50	=	4.0	nM	8.4	Inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed ...	32551003
Lysine-specific histone demethylase 1A	EC50	=	6.0	nM	8.22	Inhibition of LSD1 in human MV4-11 cells assessed as induction of LY96 mRNA expr...	32551003

PubMed	DOI	Target Context	# Activities
32551003	10.1021/acsmedchemlett.0c00060	ADMET	4
32551003	10.1021/acsmedchemlett.0c00060	Lysine-specific histone demethylase 1A	2
32551003	10.1021/acsmedchemlett.0c00060	Kasumi 1	1

Data from ChEMBL 36 via Core Engine