Compound Detail

CHEMBL584031

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COc1ccccc1N(CC(=O)N1CCCCC1)S(=O)(=O)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL584031
Phase	Preclinical
Structure Type	MOL
InChI Key	CVHPMRZQLBSYHP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

388.5

MW (Da)

2.90

ALogP

HBA

HBD

66.9

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mucolipin-3 CHEMBL1293243	EC50	6.23	6.23	590.0	1
Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein CHEMBL3885546	EC50	5.07	5.07	8610.0	1
Ion channel NompC CHEMBL1293245	EC50	4.91	4.91	12400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mucolipin-3	EC50	=	590.0	nM	6.23	PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for a...	-
Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein	EC50	=	8610.0	nM	5.07	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule ago...	-
Ion channel NompC	EC50	=	12400.0	nM	4.91	PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose res...	-

PubMed	DOI	Target Context	# Activities
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
18579783	10.1073/pnas.0802982105	Unchecked	1
18579783	10.1073/pnas.0802982105	Huh-7	1
22096101	10.1126/science.1211936	Plasmodium yoelii	1

Data from ChEMBL 36 via Core Engine