Compound Detail

CHEMBL365722

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N=C(NCCSC(c1ccccc1)c1ccccc1)NCCc1c[nH]cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL365722
Phase	Preclinical
Structure Type	MOL
InChI Key	XWXSKAHTIZZVLY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

379.5

MW (Da)

3.59

ALogP

HBA

HBD

76.6

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	8.22	8.22	6.0	1
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase CHEMBL4931	Ki	7.41	7.41	39.0	1
C-8 sterol isomerase ERG2 CHEMBL3224	Ki	6.77	6.77	170.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	6.0	nM	8.22	Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H...	16033255
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase	Ki	=	39.0	nM	7.41	Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerev...	16033255
C-8 sterol isomerase ERG2	Ki	=	170.0	nM	6.77	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