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Compound Detail

CHEMBL2057712

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c1cncc(N2CCC3(CC4CCN3C4)C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2057712
Phase Preclinical
Structure Type MOL
InChI Key QTFANGXLYPOILI-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

229.3
MW (Da)
1.76
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H19N3
MW 229.33
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.55

Activity Summary

Ki 5 meas. best 7.54
EC50 1 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 7.54 7.54 29.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.4 7.4 40.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 5.62 5.62 2400.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 5.1 5.1 7900.0 1
Acetylcholine receptor; alpha1/beta1/delta/gamma
CHEMBL1907588
 Ki 5.0 5.0 9900.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 4.51 4.51 31000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 40.0 nM 7.4 Displacement of [3H]-nicotine from rat nAChR alpha4beta2 expressed in human SH-E... 22749278
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 2400.0 nM 5.62 Binding affinity to human ganglionic nAChR alpha3beta4 expressed in human SHSY-5... 22749278
Neuronal acetylcholine receptor subunit alpha-7 Ki = 7900.0 nM 5.1 Binding affinity to human nAChR alpha7 expressed in HEK cells coexpressing RIC3 22749278
Acetylcholine receptor; alpha1/beta1/delta/gamma Ki = 9900.0 nM 5.0 Binding affinity to human muscle nAChR alpha1beta1gammadelta expressed in human ... 22749278
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 31000.0 nM 4.51 Antagonist activity at human ganglionic nAChR alpha3beta4 expressed in human SHS... 22749278

Literature References

PubMed DOI Target Context # Activities
22749278 10.1016/j.bmcl.2012.05.108 Neuronal acetylcholine receptor; alpha4/beta2 3
22749278 10.1016/j.bmcl.2012.05.108 Neuronal acetylcholine receptor; alpha3/beta4 3
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

Data from ChEMBL 36 via Core Engine