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Compound Detail

CHEMBL2151572

ENCENICLINE
🧪 Phase III
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🧪 Phase III
O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2151572
Name ENCENICLINE
Phase Phase III
Structure Type MOL
InChI Key SSRDSYXGYPJKRR-ZDUSSCGKSA-N

Known Names

Enceniclina Encenicline Evp-6124 MT-4666 MT4666
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
13
Publications
5
Known Names
8
Indications
1
Mechanisms

Molecular Properties

320.9
MW (Da)
3.38
ALogP
3
HBA
1
HBD
32.3
PSA (Ų)
0.92
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -nicline
USAN Year 2013

Extended Properties

Molecular Formula C16H17ClN2OS
MW 320.85
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.16

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 Dementia Cognitive Dysfunction Schizophrenia Central Nervous System Diseases Kidney Diseases Liver Diseases Psychotic Disorders

Activity Summary

EC50 3 meas. best 6.6
Ki 3 meas. best 8.37
IC50 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 8.37 8.185 4.3 2
Unchecked
CHEMBL612545
 Ki 8.0 8.0 10.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 EC50 6.6 6.4933 250.0 3
5-hydroxytryptamine receptor 3A
CHEMBL1899
 IC50 6.52 6.52 299.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-7 Ki = 4.3 nM 8.37 Binding affinity to human alpha7 nAchR 21919481
Neuronal acetylcholine receptor subunit alpha-7 Ki = 9.98 nM 8.0 Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cell... 23126648
Unchecked Ki = 9.98 nM 8.0 Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7* nAC... 26840365
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 250.0 nM 6.6 Agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes asses... 31434041
5-hydroxytryptamine receptor 3A IC50 = 299.0 nM 6.52 Binding affinity to 5HT3 receptor 21919481
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 340.0 nM 6.47 Agonist activity at human alpha7 nAChR expressed in xenopus oocytes preincubated... 26994846
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 390.0 nM 6.41 Partial agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocyt... 30317024

Literature References

PubMed DOI Target Context # Activities
31434041 10.1016/j.ejmech.2019.111618 Neuronal acetylcholine receptor subunit alpha-7 4
- 10.6019/CHEMBL4651402 SARS-CoV-2 4
26994846 10.1016/j.ejmech.2016.03.016 Neuronal acetylcholine receptor subunit alpha-7 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4651402 Vero C1008 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
21919481 10.1021/jm2007672 Neuronal acetylcholine receptor subunit alpha-7 1
21919481 10.1021/jm2007672 5-hydroxytryptamine receptor 3A 1
23126648 10.1021/jm301048a 5-hydroxytryptamine receptor 3A 1
23126648 10.1021/jm301048a Neuronal acetylcholine receptor subunit alpha-7 1
26840365 10.1016/j.ejmech.2016.01.025 Unchecked 1
30317024 10.1016/j.ejmech.2018.09.073 Neuronal acetylcholine receptor subunit alpha-7 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine