Compound Detail

CHEMBL5572105

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CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(F)(F)F)cc1)NC2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5572105
Phase	Preclinical
Structure Type	MOL
InChI Key	PZHHLSGOOPMLSH-OAGGEKHMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

309.4

MW (Da)

5.10

ALogP

HBA

HBD

12.0

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H22F3N
MW	309.38
Aromatic Rings	1
Heavy Atoms	22
NP-Likeness	0.42

Activity Summary

Ki 6 meas. best 7.16

IC50 5 meas. best 6.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma intracellular receptor 2 CHEMBL4105907	Ki	7.16	7.16	70.0	1
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593	IC50	6.5	6.485	316.2	2
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	IC50	6.25	6.25	560.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.85	5.85	1400.0	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	5.82	5.82	1500.0	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	5.8	5.8	1600.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	5.57	5.57	2700.0	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	IC50	5.52	5.52	2990.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	IC50	5.07	5.07	8480.0	1
Unchecked CHEMBL612545	Ki	5.05	5.05	9000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma intracellular receptor 2	Ki	=	70.0	nM	7.16	Displacement of [3H]-epibatidine from sigma2 receptor (unknown origin)	38151460
Neuronal acetylcholine receptor; alpha3/beta4	IC50	=	316.23	nM	6.5	Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR e...	38151460
Neuronal acetylcholine receptor; alpha3/beta4	IC50	=	340.0	nM	6.47	Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR e...	38151460
Neuronal acetylcholine receptor; alpha3/beta4	IC50	=	560.0	nM	6.25	Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assesse...	38151460
Sodium-dependent dopamine transporter	Ki	=	1400.0	nM	5.85	Displacement of [3H]-epibatidine from dopamine transporter (unknown origin)	38151460
Muscarinic acetylcholine receptor M2	Ki	=	1500.0	nM	5.82	Displacement of [3H]-epibatidine from M2 receptor (unknown origin)	38151460
Muscarinic acetylcholine receptor M4	Ki	=	1600.0	nM	5.8	Displacement of [3H]-epibatidine from M4 receptor (unknown origin)	38151460
Sigma non-opioid intracellular receptor 1	Ki	=	2700.0	nM	5.57	Displacement of [3H]-epibatidine from sigma1 receptor (unknown origin)	38151460
Neuronal acetylcholine receptor; alpha4/beta2	IC50	=	2990.0	nM	5.52	Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assesse...	38151460
Neuronal acetylcholine receptor subunit alpha-7	IC50	=	8480.0	nM	5.07	Antagonist activity at human alpha7 nAChR expressed in HEK293 cells assessed as ...	38151460
Unchecked	Ki	=	9000.0	nM	5.05	Displacement of [3H]-epibatidine from benzodiazepine receptor (unknown origin)	38151460

Literature References

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	Sigma non-opioid intracellular receptor 1	1
38151460	10.1021/acs.jmedchem.3c01758	Sigma intracellular receptor 2	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	Alpha-2A adrenergic receptor	1
38151460	10.1021/acs.jmedchem.3c01758	Alpha-2C adrenergic receptor	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	Neuronal acetylcholine receptor; alpha2/beta4	1

Data from ChEMBL 36 via Core Engine