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Compound Detail

CHEMBL2177512

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c1cncc(N2CC3CNCC(C3)C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2177512
Phase Preclinical
Structure Type MOL
InChI Key QGPJNUIJAGMDMT-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

203.3
MW (Da)
1.13
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.74
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 C12H17N3
MW 203.29
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.97

Activity Summary

Ki 5 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.7 10.7 0.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 10.0 9.85 0.1 2
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 8.8 8.8 1.6 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 8.18 8.18 6.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.02 nM 10.7 Displacement of [3H]-cytisine from alpha4beta2 nicotine acetylcholine receptor i... 26142318
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.1 nM 10.0 Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-... 23025891
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.2 nM 9.7 Binding affinity to alpha4beta2 nAChR 22793665
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1.6 nM 8.8 Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/R... 23025891
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 6.6 nM 8.18 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human ... 23025891

Literature References

PubMed DOI Target Context # Activities
23025891 10.1021/jm3011299 Neuronal acetylcholine receptor; alpha3/beta4 1
23025891 10.1021/jm3011299 Neuronal acetylcholine receptor subunit alpha-7 1
23025891 10.1021/jm3011299 Neuronal acetylcholine receptor; alpha4/beta2 1
22793665 10.1021/jm3006542 Neuronal acetylcholine receptor; alpha4/beta2 1
26142318 10.1016/j.bmc.2015.06.034 Neuronal acetylcholine receptor; alpha4/beta2 1
26142318 10.1016/j.bmc.2015.06.034 Mus musculus 1

Data from ChEMBL 36 via Core Engine