Compound Detail

CHEMBL1929281

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CC1(C)CCCN(CCCC2CCCCc3ccccc32)C1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1929281
Phase	Preclinical
Structure Type	MOL
InChI Key	OGSXPPOVJNURSU-UHFFFAOYSA-N
Parent Compound	CHEMBL1962451
Active Moiety	CHEMBL1962451

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

299.5

MW (Da)

5.40

ALogP

HBA

HBD

3.2

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase CHEMBL5525	Ki	9.7	9.7	0.2	1
Sigma non-opioid intracellular receptor 1 CHEMBL4153	Ki	9.42	9.42	0.4	1
Unchecked CHEMBL612545	Ki	7.43	7.43	37.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase	Ki	=	0.2	nM	9.7	Displacement of [3H]-emopamil from delta(8)-delta(7) sterol isomerase in guinea ...	22075234
Sigma non-opioid intracellular receptor 1	Ki	=	0.38	nM	9.42	Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain me...	22075234
Unchecked	Ki	=	37.5	nM	7.43	Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes	22075234

PubMed	DOI	Target Context	# Activities
22075234	10.1016/j.bmc.2011.10.023	Unchecked	2
22075234	10.1016/j.bmc.2011.10.023	Sigma non-opioid intracellular receptor 1	1
22075234	10.1016/j.bmc.2011.10.023	3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase	1

Data from ChEMBL 36 via Core Engine