Compound Detail

CHEMBL305593

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CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL305593
Phase	Preclinical
Structure Type	MOL
InChI Key	VOKSWYLNZZRQPF-LVYUKURTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

285.4

MW (Da)

3.88

ALogP

HBA

HBD

23.5

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 3 meas. best 8.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	8.77	8.77	1.7	1
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase CHEMBL4931	Ki	6.3	6.3	500.0	1
C-8 sterol isomerase ERG2 CHEMBL3224	Ki	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	1.7	nM	8.77	Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H...	16033255
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase	Ki	=	500.0	nM	6.3	Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerev...	16033255
C-8 sterol isomerase ERG2	Ki	=	1000.0	nM	6.0	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