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Compound Detail

CHEMBL2177518

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C1=C(c2cncnc2)CC2CNCC1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2177518
Phase Preclinical
Structure Type MOL
InChI Key BOLXMIIYJAOMEO-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

201.3
MW (Da)
1.49
ALogP
3
HBA
1
HBD
37.8
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 C12H15N3
MW 201.27
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.06

Activity Summary

EC50 3 meas. best 6.79
Ki 3 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 9.7 9.7 0.2 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 7.72 7.72 19.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 7.24 7.24 58.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 6.79 6.705 162.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 6.7 6.7 198.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.2 nM 9.7 Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-... 23025891
Neuronal acetylcholine receptor subunit alpha-7 Ki = 19.0 nM 7.72 Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/R... 23025891
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 58.0 nM 7.24 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human ... 23025891
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 162.0 nM 6.79 Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in hu... 23025891
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 198.0 nM 6.7 Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells ass... 23025891
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 240.0 nM 6.62 Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in h... 23025891

Literature References

PubMed DOI Target Context # Activities
23025891 10.1021/jm3011299 Neuronal acetylcholine receptor; alpha4/beta2 5
23025891 10.1021/jm3011299 Neuronal acetylcholine receptor; alpha3/beta4 3
23025891 10.1021/jm3011299 Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine