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Compound Detail

CHEMBL1082655

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CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccccc2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1082655
Phase Preclinical
Structure Type MOL
InChI Key GJYSEBOVCLZXAI-KBPBESRZSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

266.4
MW (Da)
2.04
ALogP
4
HBA
0
HBD
32.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N4
MW 266.35
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.90

Activity Summary

Ki 3 meas. best 8.23
EC50 2 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 8.23 8.13 5.9 2
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 EC50 7.6 7.6 25.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 EC50 5.02 5.02 9500.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 4.9 4.9 12700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-7 Ki = 5.9 nM 8.23 Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cell... 25827398
Neuronal acetylcholine receptor subunit alpha-7 Ki = 9.3 nM 8.03 Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate 20472430
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 25.0 nM 7.6 Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells by fluorescent cal... 25827398
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 9500.0 nM 5.02 Agonist activity at human alpha7 nACHR expressed in Xenopus oocyte assessed as a... 20472430
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 12700.0 nM 4.9 Displacement of [3H]cytisine from alpha4beta2 nACHR in rat brain homogenate 20472430

Literature References

PubMed DOI Target Context # Activities
20472430 10.1016/j.bmcl.2010.04.105 Neuronal acetylcholine receptor subunit alpha-7 3
25827398 10.1016/j.ejmech.2015.03.025 Neuronal acetylcholine receptor subunit alpha-7 2
20472430 10.1016/j.bmcl.2010.04.105 Neuronal acetylcholine receptor; alpha4/beta2 1
25827398 10.1016/j.ejmech.2015.03.025 Neuronal acetylcholine receptor; alpha4/beta2 1
25827398 10.1016/j.ejmech.2015.03.025 Neuronal acetylcholine receptor; alpha3/beta4 1

Data from ChEMBL 36 via Core Engine