Compound Detail

CHEMBL190631

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CC/C(=C(/CC)c1ccc(OCCN(CC)CC)cc1)c1ccc(OCCN(CC)CC)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL190631
Phase	Preclinical
Structure Type	MOL
InChI Key	LDSOWTPRMHWTOP-QVIHXGFCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

466.7

MW (Da)

6.86

ALogP

HBA

HBD

24.9

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-8 sterol isomerase ERG2 CHEMBL3224	Ki	9.15	9.15	0.7	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	8.52	8.52	3.0	1
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase CHEMBL4931	Ki	7.27	7.27	54.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-8 sterol isomerase ERG2	Ki	=	0.7	nM	9.15	Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pe...	16033255
Sigma non-opioid intracellular receptor 1	Ki	=	3.0	nM	8.52	Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H...	16033255
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase	Ki	=	54.0	nM	7.27	Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerev...	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