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Compound Detail

CHEMBL2151439

FACINICLINE
🧪 Phase II
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🧪 Phase II
O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2151439
Name FACINICLINE
Phase Phase II
Structure Type MOL
InChI Key TXCYUSKWBHUVEP-CYBMUJFWSA-N

Known Names

Facinicline MEM 3454 FREE BASE MEM-3454 FREE BASE MEM3454 FREE BASE RG-3487 FREE BASE RG3487 FREE BASE RO-5313534 FREE BASE
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
3
Publications
7
Known Names

Molecular Properties

270.3
MW (Da)
1.39
ALogP
3
HBA
2
HBD
61.0
PSA (Ų)
0.87
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -nicline

Extended Properties

Molecular Formula C15H18N4O
MW 270.34
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.02

Activity Summary

EC50 3 meas. best 6.4
Ki 3 meas. best 8.7
IC50 2 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 8.7 8.7 2.0 1
5-hydroxytryptamine receptor 3A
CHEMBL1899
 IC50 8.55 8.02 2.8 2
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 8.22 8.22 6.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 8.0 8.0 10.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2150833
 EC50 6.4 6.4 400.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 EC50 6.1 5.605 800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 3A Ki = 2.0 nM 8.7 Inhibition of 5HT3 receptor 21919481
5-hydroxytryptamine receptor 3A IC50 = 2.8 nM 8.55 Antagonist activity at 5HT3 receptor expressed in Xenopus oocyte 21919481
Neuronal acetylcholine receptor subunit alpha-7 Ki = 6.0 nM 8.22 Binding affinity to human alpha7 nAchR 21919481
Neuronal acetylcholine receptor subunit alpha-7 Ki = 10.0 nM 8.0 Displacement of [3H]-MLA from alpha7 nAChR in rat brain membranes 21919481
5-hydroxytryptamine receptor 3A IC50 = 32.7 nM 7.49 Antagonist activity at 5HT3 receptor expressed in N1E115 cells 21919481
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 400.0 nM 6.4 Agonist activity at wild type monkey alpha7 nAChR by whole cell patch clamp assa... 21919481
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 800.0 nM 6.1 Agonist activity at human alpha7 nAChR expressed in Xenopus oocyte 21919481
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 7700.0 nM 5.11 Agonist activity at human alpha7 nAChR expressed in QM7 cells 21919481

Literature References

PubMed DOI Target Context # Activities
21919481 10.1021/jm2007672 Neuronal acetylcholine receptor subunit alpha-7 7
21919481 10.1021/jm2007672 Rattus norvegicus 4
21919481 10.1021/jm2007672 5-hydroxytryptamine receptor 3A 3

Data from ChEMBL 36 via Core Engine