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Compound Detail

CHEMBL2177545

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C1=C(c2cncc(Oc3ccccc3)c2)CC2CNCC1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2177545
Phase Preclinical
Structure Type MOL
InChI Key GTVWKLSULFFQST-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

292.4
MW (Da)
3.89
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N2O
MW 292.38
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.18

Activity Summary

EC50 6 meas. best 7.64
Ki 4 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 9.15 9.15 0.7 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 8.72 8.72 1.9 1
Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3
CHEMBL2109233
 Ki 8.32 8.32 4.8 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 7.66 7.66 22.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 7.64 7.64 23.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 7.21 6.54 62.0 3
Unchecked
CHEMBL612545
 EC50 6.46 6.46 350.0 1
Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3
CHEMBL3137275
 EC50 6.14 6.14 718.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.7 nM 9.15 Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-... 23025891
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 1.9 nM 8.72 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human ... 23025891
Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 Ki = 4.8 nM 8.32 Displacement of [125I]epibatidine from human alpha6/alpha3beta2beta3 nAChR expre... 23025891
Neuronal acetylcholine receptor subunit alpha-7 Ki = 22.0 nM 7.66 Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/R... 23025891
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 23.0 nM 7.64 Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells ass... 23025891
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 62.0 nM 7.21 Agonist activity at human alpha4beta2 nAChR high sensitivity form expressed in h... 23025891
Unchecked EC50 = 350.0 nM 6.46 Agonist activity at rat alpha7 nAChR T6'S59 mutant expressed in rat GH4C1 cells ... 23025891
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 590.0 nM 6.23 Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells by w... 23025891
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 654.0 nM 6.18 Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in hu... 23025891
Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 EC50 = 718.0 nM 6.14 Agonist activity at alpha6/alpha3beta2beta3 nAChR in Sprague-Dawley rat striatal... 23025891

Literature References

PubMed DOI Target Context # Activities
23025891 10.1021/jm3011299 Neuronal acetylcholine receptor; alpha4/beta2 7
23025891 10.1021/jm3011299 Unchecked 4
23025891 10.1021/jm3011299 Neuronal acetylcholine receptor; alpha3/beta4 3
23025891 10.1021/jm3011299 Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 2
23025891 10.1021/jm3011299 Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 1
23025891 10.1021/jm3011299 Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine