Compound Detail

CHEMBL188044

Enter ChEMBL ID:

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

CCCCCCCOc1ccccc1NC(=O)OC(C)CN(CC)CC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL188044
Phase	Preclinical
Structure Type	MOL
InChI Key	PYSAVFUPLJMDHW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

364.5

MW (Da)

5.31

ALogP

HBA

HBD

50.8

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase CHEMBL4931	Ki	7.29	7.29	51.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	6.64	6.64	230.0	1
C-8 sterol isomerase ERG2 CHEMBL3224	Ki	5.55	5.55	2800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase	Ki	=	51.0	nM	7.29	Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerev...	16033255
Sigma non-opioid intracellular receptor 1	Ki	=	230.0	nM	6.64	Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H...	16033255
C-8 sterol isomerase ERG2	Ki	=	2800.0	nM	5.55	Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pe...	16033255

PubMed	DOI	Target Context	# Activities
16033255	10.1021/jm049073+	3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase	1
16033255	10.1021/jm049073+	Sigma non-opioid intracellular receptor 1	1
16033255	10.1021/jm049073+	C-8 sterol isomerase ERG2	1

Data from ChEMBL 36 via Core Engine