Compound Detail

CHEMBL3086991

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C(#Cc1cncc(OC[C@@H]2CCN2)c1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3086991
Phase	Preclinical
Structure Type	MOL
InChI Key	WPVQUWLESAWSRM-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

264.3

MW (Da)

2.22

ALogP

HBA

HBD

34.1

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 10.31

EC50 1 meas. best 8.0

IC50 1 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	Ki	10.31	10.31	0.0	1
Neuronal acetylcholine receptor; alpha2/beta2 CHEMBL1907592	Ki	9.96	9.96	0.1	1
Unchecked CHEMBL612545	Ki	9.3	9.3	0.5	1
Neuronal acetylcholine receptor; alpha3/beta2 CHEMBL1907587	Ki	9.28	9.28	0.5	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	EC50	8.0	8.0	10.0	1
Neuronal acetylcholine receptor; alpha4/beta4 CHEMBL1907595	Ki	7.96	7.96	11.0	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	IC50	7.8	7.8	16.0	1
Neuronal acetylcholine receptor; alpha2/beta4 CHEMBL1907590	Ki	7.24	7.24	58.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980	Ki	6.24	6.24	580.0	1
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593	Ki	6.19	6.19	640.0	1

Parameter	Value	Units	Species
Fu	0.0121	-	Rattus norvegicus
Fu	0.084	-	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	0.049	nM	10.31	Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell...	24047231
Neuronal acetylcholine receptor; alpha2/beta2	Ki	=	0.11	nM	9.96	Displacement of [3H]epibatidine from rat alpha2beta2 nAChR expressed in HEK293 c...	24047231
Unchecked	Ki	=	0.5	nM	9.3	Displacement of [3H]epibatidine from nAChR in rat forebrain	24047231
Neuronal acetylcholine receptor; alpha3/beta2	Ki	=	0.53	nM	9.28	Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 c...	24047231
Neuronal acetylcholine receptor; alpha4/beta2	EC50	=	10.0	nM	8.0	Agonist activity at human alpha4beta2 nAChR assessed as stimulation of [86Rb+] e...	24047231
Neuronal acetylcholine receptor; alpha4/beta4	Ki	=	11.0	nM	7.96	Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 c...	24047231
Neuronal acetylcholine receptor; alpha4/beta2	IC50	=	16.0	nM	7.8	Antagonist activity at human alpha4beta2 nAChR assessed as inhibition of nicotin...	24047231
Neuronal acetylcholine receptor; alpha2/beta4	Ki	=	58.0	nM	7.24	Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 c...	24047231
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	580.0	nM	6.24	Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK293 cells ...	24047231
Neuronal acetylcholine receptor; alpha3/beta4	Ki	=	640.0	nM	6.19	Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 c...	24047231

PubMed	DOI	Target Context	# Activities
24047231	10.1021/jm4008455	Unchecked	12
24047231	10.1021/jm4008455	Neuronal acetylcholine receptor; alpha4/beta2	7
24047231	10.1021/jm4008455	Rattus norvegicus	4
24047231	10.1021/jm4008455	Neuronal acetylcholine receptor; alpha3/beta4	4
24047231	10.1021/jm4008455	Brain	1
24047231	10.1021/jm4008455	Plasma	1
24047231	10.1021/jm4008455	Neuronal acetylcholine receptor subunit alpha-7	1
24047231	10.1021/jm4008455	Neuronal acetylcholine receptor; alpha4/beta4	1
24047231	10.1021/jm4008455	Neuronal acetylcholine receptor; alpha3/beta2	1
24047231	10.1021/jm4008455	Neuronal acetylcholine receptor; alpha2/beta4	1
24047231	10.1021/jm4008455	Neuronal acetylcholine receptor; alpha2/beta2	1

Data from ChEMBL 36 via Core Engine