Compound Detail

CHEMBL574821

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C1CCC(CCCN2CCN(C3CCCCC3)CC2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL574821
Phase	Preclinical
Structure Type	MOL
InChI Key	SRTZUPKPXXWLQI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

292.5

MW (Da)

4.30

ALogP

HBA

HBD

6.5

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.6

EC50 1 meas. best 4.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL4153	Ki	9.6	9.6	0.2	1
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase CHEMBL5525	Ki	8.33	8.33	4.7	1
Unchecked CHEMBL612545	Ki	8.33	8.33	4.7	1
SK-N-SH CHEMBL614924	EC50	4.28	4.28	52100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	0.25	nM	9.6	Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-...	19842660
Unchecked	Ki	=	4.7	nM	8.33	Displacement of [3H]DTG form sigma 2 receptor in Wistar Hannover rat liver membr...	19842660
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase	Ki	=	4.7	nM	8.33	Displacement of [3H](+/-)-emopamil from EBP in Dunkin guinea pig liver membrane ...	19842660
SK-N-SH	EC50	=	52100.0	nM	4.28	Antiproliferative activity against human SK-N-SH cells after 48 hrs by MTT assay	19842660

PubMed	DOI	Target Context	# Activities
19842660	10.1021/jm9007505	Unchecked	2
19842660	10.1021/jm9007505	Sigma non-opioid intracellular receptor 1	1
19842660	10.1021/jm9007505	3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase	1
19842660	10.1021/jm9007505	SK-N-SH	1

Data from ChEMBL 36 via Core Engine