Compound Detail

CHEMBL20943

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OC1CCCCC1N1CCC(c2ccccc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL20943
Phase	Preclinical
Structure Type	MOL
InChI Key	YSSBJODGIYRAMI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

259.4

MW (Da)

3.17

ALogP

HBA

HBD

23.5

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C17H25NO
MW	259.39
Aromatic Rings	1
Heavy Atoms	19
NP-Likeness	0.13

Activity Summary

Ki 8 meas. best 8.0

IC50 3 meas. best 7.47

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vesicular acetylcholine transporter CHEMBL4767	Ki	8.0	8.0	9.9	1
Sigma non-opioid intracellular receptor 1 CHEMBL3602	Ki	7.66	7.61	22.1	2
Vesicular acetylcholine transporter CHEMBL2125	Ki	7.48	7.42	32.9	3
Vesicular acetylcholine transporter CHEMBL3313	IC50	7.47	7.47	34.0	1
Vesicular acetylcholine transporter CHEMBL4767	IC50	7.4	6.46	40.0	2
Sigma intracellular receptor 2 CHEMBL4105864	Ki	7.2	7.2	63.4	1
Unchecked CHEMBL612545	Ki	7.06	7.06	86.7	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vesicular acetylcholine transporter	Ki	=	9.9	nM	8.0	Binding Affinity Assay: The binding affinity of a compound to VAChT was measured...	-
Sigma non-opioid intracellular receptor 1	Ki	=	22.1	nM	7.66	Displacement of (+)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat c...	22831799
Sigma non-opioid intracellular receptor 1	Ki	=	27.4	nM	7.56	Displacement of (+)-[3H]pentazocine from sigma1 receptor in rat brain membranes ...	29969030
Vesicular acetylcholine transporter	Ki	=	32.9	nM	7.48	Displacement of [125I]O-iodo-trans-decalinvesamicol from VAChT in Sprague-Dawley...	22831799
Vesicular acetylcholine transporter	IC50	=	34.0	nM	7.47	Displacement of [3H]vesamicol from Vesamicol receptor of Torpedo californica	1875353
Vesicular acetylcholine transporter	Ki	=	33.9	nM	7.47	Displacement of (-)-[3H]vesamicol from VAChT in Sprague-Dawley rat cerebral memb...	22831799
Vesicular acetylcholine transporter	IC50	=	40.0	nM	7.4	Inhibition of active transport of [3H]acetylcholine using purified Torpedo calif...	2724295
Vesicular acetylcholine transporter	Ki	=	48.6	nM	7.31	Displacement of (-)-[3H]vesamicol from rat VAChT expressed in rat PC12 cell memb...	29969030
Sigma intracellular receptor 2	Ki	=	63.4	nM	7.2	Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 60 min...	29969030
Unchecked	Ki	=	86.7	nM	7.06	Displacement of [3H]DTG from sigma2 receptor in Sprague-Dawley rat liver membran...	22831799
Vesicular acetylcholine transporter	IC50	=	3000.0	nM	5.52	Inhibition of active transport of [3H]acetylcholine using purified Torpedo calif...	2724295

Literature References

PubMed	DOI	Target Context	# Activities
2724295	10.1021/jm00126a013	Vesicular acetylcholine transporter	2
22831799	10.1016/j.bmc.2012.06.040	Vesicular acetylcholine transporter	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
1875353	10.1021/jm00112a044	Vesicular acetylcholine transporter	1
2724295	10.1021/jm00126a013	Mus musculus	1
18834112	10.1021/jm800656v	Amine oxidase [flavin-containing] A	1
18834112	10.1021/jm800656v	Amine oxidase [flavin-containing] B	1
22831799	10.1016/j.bmc.2012.06.040	Sigma non-opioid intracellular receptor 1	1
22831799	10.1016/j.bmc.2012.06.040	Unchecked	1
29969030	10.1021/acs.jmedchem.8b00848	Sigma non-opioid intracellular receptor 1	1
29969030	10.1021/acs.jmedchem.8b00848	Sigma intracellular receptor 2	1
29969030	10.1021/acs.jmedchem.8b00848	Vesicular acetylcholine transporter	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine