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Compound Detail

CHEMBL2057713

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c1cncc(N2CCC3(CC4CCN3CC4)C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2057713
Phase Preclinical
Structure Type MOL
InChI Key RHQJWLPJMQCJOF-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

243.3
MW (Da)
2.15
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.75
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 C15H21N3
MW 243.35
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.50

Activity Summary

Ki 5 meas. best 8.24
EC50 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 8.24 8.24 5.7 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 7.5 7.5 32.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 5.96 5.96 1100.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 5.16 5.16 6900.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 5.1 5.1 8000.0 1
Acetylcholine receptor; alpha1/beta1/delta/gamma
CHEMBL1907588
 Ki 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 5.7 nM 8.24 Displacement of [3H]-nicotine from rat nAChR alpha4beta2 expressed in human SH-E... 22749278
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 32.0 nM 7.5 Displacement of [3H]-epibatidine from human nAChR alpha4beta2 expressed in human... 22749278
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 1100.0 nM 5.96 Binding affinity to human ganglionic nAChR alpha3beta4 expressed in human SHSY-5... 22749278
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 6900.0 nM 5.16 Antagonist activity at human ganglionic nAChR alpha3beta4 expressed in human SHS... 22749278
Neuronal acetylcholine receptor subunit alpha-7 Ki = 8000.0 nM 5.1 Binding affinity to human nAChR alpha7 expressed in HEK cells coexpressing RIC3 22749278
Acetylcholine receptor; alpha1/beta1/delta/gamma Ki = 11000.0 nM 4.96 Binding affinity to human muscle nAChR alpha1beta1gammadelta expressed in human ... 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