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Compound Detail

CHEMBL559478

SSR180711
🧪 Phase II
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🧪 Phase II
O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL559478
Name SSR180711
Phase Phase II
Structure Type MOL
InChI Key RXLOZRCLQMJJLC-UHFFFAOYSA-N

Known Names

J2.849.107G SSR-180,711 SSR-180711 Ssr180711 SSR180711C
3
Targets
9
Activities
2
Assay Types
1
PK Parameters
20
Publications
5
Known Names
1
Indications
1
Mechanisms

Molecular Properties

325.2
MW (Da)
2.73
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C14H17BrN2O2
MW 325.21
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.59

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Neuronal acetylcholine receptor protein alpha-7 subunit partial agonist PARTIAL AGONIST Neuronal acetylcholine receptor subunit alpha-7 ✓ ✓

Indications

Alzheimer Disease

Activity Summary

Ki 6 meas. best 7.85
EC50 3 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 7.85 7.85 14.0 3
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 7.66 7.54 22.0 2
Unchecked
CHEMBL612545
 Ki 7.66 7.66 22.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 EC50 6.05 5.59 900.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 6.8 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-7 Ki = 14.0 nM 7.85 Binding affinity to human alpha7 nAChR 24900227
Neuronal acetylcholine receptor subunit alpha-7 Ki = 14.0 nM 7.85 Binding affinity to human alpha7 nAchR 21919481
Neuronal acetylcholine receptor subunit alpha-7 Ki = 14.0 nM 7.85 Displacement of [3H]alpha-BTX from human alpha7 nAChR expressed in rat GH4C1 cel... 23507153
Neuronal acetylcholine receptor subunit alpha-7 Ki = 22.0 nM 7.66 Binding affinity to rat alpha7 nAchR 21919481
Unchecked Ki = 22.0 nM 7.66 Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7* nAC... 26840365
Neuronal acetylcholine receptor subunit alpha-7 Ki = 38.0 nM 7.42 Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells 19576766
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 900.0 nM 6.05 Partial agonist activity at human alpha7 nAChR expressed in GH4C1 cells relative... 21919481
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 4400.0 nM 5.36 Partial agonist activity at human alpha7 nAChR expressed in Xenopus oocyte asses... 24900227
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 4400.0 nM 5.36 Partial agonist activity at human alpha7 nAChR expressed in Xenopus oocytes rela... 21919481

Literature References

PubMed DOI Target Context # Activities
23507153 10.1016/j.bmc.2013.02.018 Mus musculus 20
21919481 10.1021/jm2007672 Neuronal acetylcholine receptor subunit alpha-7 6
23507153 10.1016/j.bmc.2013.02.018 Blood 5
23507153 10.1016/j.bmc.2013.02.018 Pancreas 5
23507153 10.1016/j.bmc.2013.02.018 Skin 5
23507153 10.1016/j.bmc.2013.02.018 Muscle 5
23507153 10.1016/j.bmc.2013.02.018 Femur 5
23507153 10.1016/j.bmc.2013.02.018 Spleen 5
23507153 10.1016/j.bmc.2013.02.018 Bladder 5
23507153 10.1016/j.bmc.2013.02.018 Heart 5
23507153 10.1016/j.bmc.2013.02.018 Plasma 5
23507153 10.1016/j.bmc.2013.02.018 ADMET 5
23507153 10.1016/j.bmc.2013.02.018 Stomach 5
23507153 10.1016/j.bmc.2013.02.018 Lung 5
23507153 10.1016/j.bmc.2013.02.018 Kidney 5
23507153 10.1016/j.bmc.2013.02.018 Brain 5
23507153 10.1016/j.bmc.2013.02.018 Liver 5
27993517 10.1016/j.bmcl.2016.12.014 Rattus norvegicus 3
24900227 10.1021/ml100125f Neuronal acetylcholine receptor subunit alpha-7 2
19576766 10.1016/j.bmcl.2009.06.059 No relevant target 2

Data from ChEMBL 36 via Core Engine