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Compound Detail

CHEMBL1084615

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O=C(CCCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1084615
Phase Preclinical
Structure Type MOL
InChI Key XCHIZTUBUXZESJ-UHFFFAOYSA-N
1
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
3.19
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N3O2
MW 339.44
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.70

Activity Summary

EC50 6 meas. best 6.16
Ki 3 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 6.3 6.2133 500.0 3
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 EC50 6.16 5.5317 687.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-7 Ki = 500.0 nM 6.3 Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK292 cells ... 22410083
Neuronal acetylcholine receptor subunit alpha-7 Ki = 670.0 nM 6.17 Displacement of [3H]EB from rat nAChR alpha7 expressed in HEK293 cell membranes ... 25019477
Neuronal acetylcholine receptor subunit alpha-7 Ki = 670.0 nM 6.17 Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cell... 25827398
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 687.0 nM 6.16 Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells by fluorescent cal... 25827398
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 860.0 nM 6.07 Agonist activity at rat nAChR alpha7 expressed in GH4C1 cells by fluorescent cal... 25019477
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 1650.0 nM 5.78 Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as ca... 20465311
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 1650.0 nM 5.78 Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK292 cells ... 22410083
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 9500.0 nM 5.02 Partial agonist activity at wild type rat recombinant alpha7 nAChR expressed in ... 22410083
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 42000.0 nM 4.38 Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells by patch-clamp ele... 25827398

Literature References

PubMed DOI Target Context # Activities
22410083 10.1016/j.bmcl.2012.02.052 Neuronal acetylcholine receptor subunit alpha-7 4
25827398 10.1016/j.ejmech.2015.03.025 Neuronal acetylcholine receptor subunit alpha-7 4
25019477 10.1016/j.ejmech.2014.07.029 Neuronal acetylcholine receptor subunit alpha-7 2
20465311 10.1021/jm901692q Neuronal acetylcholine receptor subunit alpha-7 1
22410083 10.1016/j.bmcl.2012.02.052 Neuronal acetylcholine receptor; alpha4/beta2 1
22410083 10.1016/j.bmcl.2012.02.052 Neuronal acetylcholine receptor; alpha3/beta4 1
25019477 10.1016/j.ejmech.2014.07.029 Neuronal acetylcholine receptor; alpha4/beta2 1
25019477 10.1016/j.ejmech.2014.07.029 Neuronal acetylcholine receptor; alpha3/beta4 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