Compound Detail

CHEMBL1186374

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c1cncc(N2C[C@H]3CNC[C@H]3C2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1186374
Phase	Preclinical
Structure Type	MOL
InChI Key	KOMXDDRATCALPT-AOOOYVTPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

189.3

MW (Da)

0.74

ALogP

HBA

HBD

28.2

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C11H15N3
MW	189.26
Aromatic Rings	1
Heavy Atoms	14
NP-Likeness	-1.08

Activity Summary

Ki 9 meas. best 9.9

EC50 2 meas. best 7.75

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596	Ki	9.9	9.6967	0.1	3
Neuronal acetylcholine receptor; alpha2/beta2 CHEMBL1907592	Ki	9.52	9.52	0.3	1
Unchecked CHEMBL612545	Ki	8.82	8.82	1.5	1
Neuronal acetylcholine receptor; alpha3/beta2 CHEMBL1907587	Ki	8.57	8.57	2.7	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596	EC50	7.75	7.75	17.8	2
Neuronal acetylcholine receptor; alpha4/beta4 CHEMBL1907595	Ki	7.57	7.57	27.0	1
Neuronal acetylcholine receptor; alpha2/beta4 CHEMBL1907590	Ki	7.34	7.34	46.0	1
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593	Ki	6.7	6.7	200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	0.1259	nM	9.9	Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane	21962147
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	0.13	nM	9.89	Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane	21962147
Neuronal acetylcholine receptor; alpha2/beta2	Ki	=	0.3	nM	9.52	Displacement of [3H]epibatidine from rat forebrain alpha2beta2 nAChR by competit...	25408831
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	0.5	nM	9.3	Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nAChR by competit...	25408831
Unchecked	Ki	=	1.5	nM	8.82	Displacement of [3H]epibatidine from rat forebrain alpha4beta2* nAChR by competi...	25408831
Neuronal acetylcholine receptor; alpha3/beta2	Ki	=	2.7	nM	8.57	Displacement of [3H]epibatidine from rat forebrain alpha3beta2 nAChR by competit...	25408831
Neuronal acetylcholine receptor; alpha4/beta2	EC50	=	17.78	nM	7.75	Agonist activity at human nAChR alpha4beta2 receptor expressed in human HEK293 c...	21962147
Neuronal acetylcholine receptor; alpha4/beta2	EC50	=	18.0	nM	7.75	Agonist activity at human nAChR alpha4beta2 receptor expressed in human HEK293 c...	21962147
Neuronal acetylcholine receptor; alpha4/beta4	Ki	=	27.0	nM	7.57	Displacement of [3H]epibatidine from rat forebrain alpha4beta4 nAChR by competit...	25408831
Neuronal acetylcholine receptor; alpha2/beta4	Ki	=	46.0	nM	7.34	Displacement of [3H]epibatidine from rat forebrain alpha2beta4 nAChR by competit...	25408831
Neuronal acetylcholine receptor; alpha3/beta4	Ki	=	200.0	nM	6.7	Displacement of [3H]epibatidine from rat forebrain alpha3beta4 nAChR by competit...	25408831

Literature References

PubMed	DOI	Target Context	# Activities
21962147	10.1021/jm201045m	Neuronal acetylcholine receptor; alpha4/beta2	5
25408831	10.1021/ml500129k	Unchecked	4
25408831	10.1021/ml500129k	Acetylcholine receptor; alpha1/beta1/delta/gamma	2
25408831	10.1021/ml500129k	Neuronal acetylcholine receptor; alpha2/beta2	1
25408831	10.1021/ml500129k	Neuronal acetylcholine receptor; alpha2/beta4	1
25408831	10.1021/ml500129k	Neuronal acetylcholine receptor; alpha3/beta2	1
25408831	10.1021/ml500129k	Neuronal acetylcholine receptor; alpha3/beta4	1
25408831	10.1021/ml500129k	Neuronal acetylcholine receptor; alpha4/beta2	1
25408831	10.1021/ml500129k	Neuronal acetylcholine receptor; alpha4/beta4	1

Data from ChEMBL 36 via Core Engine