Compound Detail

CHEMBL5595517

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CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(F)c(C(F)(F)F)c1)NC2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5595517
Phase	Preclinical
Structure Type	MOL
InChI Key	PAVKAJAAOAJKKE-IOASZLSFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

327.4

MW (Da)

5.24

ALogP

HBA

HBD

12.0

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 6.4

Ki 3 meas. best 6.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-2C adrenergic receptor CHEMBL1916	Ki	6.55	6.55	280.0	1
Sigma intracellular receptor 2 CHEMBL4105907	Ki	6.55	6.55	280.0	1
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593	IC50	6.4	6.385	398.1	2
Alpha-2A adrenergic receptor CHEMBL1867	Ki	6.3	6.3	500.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	IC50	6.24	6.24	580.0	1
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	IC50	5.96	5.96	1100.0	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	IC50	4.91	4.91	12310.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-2C adrenergic receptor	Ki	=	280.0	nM	6.55	Displacement of [3H]-epibatidine from alpha2C receptor (unknown origin)	38151460
Sigma intracellular receptor 2	Ki	=	280.0	nM	6.55	Displacement of [3H]-epibatidine from sigma2 receptor (unknown origin)	38151460
Neuronal acetylcholine receptor; alpha3/beta4	IC50	=	398.11	nM	6.4	Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR e...	38151460
Neuronal acetylcholine receptor; alpha3/beta4	IC50	=	430.0	nM	6.37	Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR e...	38151460
Alpha-2A adrenergic receptor	Ki	=	500.0	nM	6.3	Displacement of [3H]-epibatidine from alpha2A receptor (unknown origin)	38151460
Neuronal acetylcholine receptor subunit alpha-7	IC50	=	580.0	nM	6.24	Antagonist activity at human alpha7 nAChR expressed in HEK293 cells assessed as ...	38151460
Neuronal acetylcholine receptor; alpha3/beta4	IC50	=	1100.0	nM	5.96	Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assesse...	38151460
Neuronal acetylcholine receptor; alpha4/beta2	IC50	=	12310.0	nM	4.91	Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assesse...	38151460

PubMed	DOI	Target Context	# Activities
38151460	10.1021/acs.jmedchem.3c01758	Neuronal acetylcholine receptor; alpha3/beta4	7
38151460	10.1021/acs.jmedchem.3c01758	Unchecked	3
38151460	10.1021/acs.jmedchem.3c01758	Neuronal acetylcholine receptor subunit alpha-7	2
38151460	10.1021/acs.jmedchem.3c01758	Neuronal acetylcholine receptor; alpha4/beta2	2
38151460	10.1021/acs.jmedchem.3c01758	Alpha-2A adrenergic receptor	1
38151460	10.1021/acs.jmedchem.3c01758	Alpha-2C adrenergic receptor	1
38151460	10.1021/acs.jmedchem.3c01758	Sigma intracellular receptor 2	1
38151460	10.1021/acs.jmedchem.3c01758	Sigma non-opioid intracellular receptor 1	1
38151460	10.1021/acs.jmedchem.3c01758	D(2) dopamine receptor	1
38151460	10.1021/acs.jmedchem.3c01758	D(3) dopamine receptor	1
38151460	10.1021/acs.jmedchem.3c01758	D(4) dopamine receptor	1
38151460	10.1021/acs.jmedchem.3c01758	Muscarinic acetylcholine receptor M2	1
38151460	10.1021/acs.jmedchem.3c01758	Muscarinic acetylcholine receptor M4	1
38151460	10.1021/acs.jmedchem.3c01758	Sodium-dependent dopamine transporter	1
38151460	10.1021/acs.jmedchem.3c01758	GABA-A receptor; anion channel	1
38151460	10.1021/acs.jmedchem.3c01758	Neuronal acetylcholine receptor; alpha2/beta4	1

Data from ChEMBL 36 via Core Engine