Compound Detail

CHEMBL504652

TC-2216

Phase I

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Phase I

c1cncc(N2CCC3(CCCN3)C2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL504652
Name	TC-2216
Phase	Phase I
Structure Type	MOL
InChI Key	NXIPMBQVNTWEEX-UHFFFAOYSA-N

Known Names

Tc-2216

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

203.3

MW (Da)

1.41

ALogP

HBA

HBD

28.2

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Racemic

Extended Properties

Molecular Formula	C12H17N3
MW	203.29
Aromatic Rings	1
Heavy Atoms	15
NP-Likeness	-0.41

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Neuronal acetylcholine receptor; alpha4/beta2 antagonist	ANTAGONIST	Neuronal acetylcholine receptor; alpha4/beta2	✓	✓

Indications

Anxiety Depressive Disorder

Activity Summary

Ki 7 meas. best 7.73

EC50 1 meas. best 4.26

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	Ki	7.73	7.635	18.6	2
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596	Ki	7.48	7.3	33.0	2
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	Ki	5.92	5.92	1200.0	1
Acetylcholine receptor; alpha1/beta1/delta/gamma CHEMBL1907588	Ki	5.24	5.24	5700.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	5.16	5.16	6900.0	1
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	EC50	4.26	4.26	55000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	18.6	nM	7.73	Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cel...	32026697
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	29.0	nM	7.54	Displacement of [3H]-epibatidine from human nAChR alpha4beta2 expressed in human...	22749278
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	33.0	nM	7.48	Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane	19232492
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	75.0	nM	7.12	Displacement of [3H]-nicotine from rat nAChR alpha4beta2 expressed in human SH-E...	22749278
Neuronal acetylcholine receptor; alpha3/beta4	Ki	=	1200.0	nM	5.92	Binding affinity to human ganglionic nAChR alpha3beta4 expressed in human SHSY-5...	22749278
Acetylcholine receptor; alpha1/beta1/delta/gamma	Ki	=	5700.0	nM	5.24	Binding affinity to human muscle nAChR alpha1beta1gammadelta expressed in human ...	22749278
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	6900.0	nM	5.16	Binding affinity to human nAChR alpha7 expressed in HEK cells coexpressing RIC3	22749278
Neuronal acetylcholine receptor; alpha3/beta4	EC50	=	55000.0	nM	4.26	Antagonist activity at human ganglionic nAChR alpha3beta4 expressed in human SHS...	22749278

Literature References

PubMed	DOI	Target Context	# Activities
19232492	10.1016/j.bmcl.2009.01.099	Neuronal acetylcholine receptor; alpha4/beta2	3
22749278	10.1016/j.bmcl.2012.05.108	Neuronal acetylcholine receptor; alpha3/beta4	3
-	10.6019/CHEMBL3988442	Unchecked	3
19232492	10.1016/j.bmcl.2009.01.099	Neuronal acetylcholine receptor; alpha3/beta4	2
22749278	10.1016/j.bmcl.2012.05.108	Neuronal acetylcholine receptor; alpha4/beta2	2
-	10.6019/CHEMBL4513160	Pseudomonas aeruginosa	2
32026697	10.1021/acs.jmedchem.9b00790	Rattus norvegicus	2
22749278	10.1016/j.bmcl.2012.05.108	Neuronal acetylcholine receptor subunit alpha-7	1
22749278	10.1016/j.bmcl.2012.05.108	Acetylcholine receptor; alpha1/beta1/delta/gamma	1
-	10.6019/CHEMBL4513160	Acinetobacter baumannii	1
32026697	10.1021/acs.jmedchem.9b00790	Neuronal acetylcholine receptor; alpha4/beta2	1
32026697	10.1021/acs.jmedchem.9b00790	Neuronal acetylcholine receptor; alpha3/beta4	1

Data from ChEMBL 36 via Core Engine