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Compound Detail

CHEMBL378349

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O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccsc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL378349
Phase Preclinical
Structure Type MOL
InChI Key AFLJKKMTBWNZFE-AWEZNQCLSA-N
6
Targets
9
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

286.4
MW (Da)
2.73
ALogP
3
HBA
1
HBD
32.3
PSA (Ų)
0.92
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N2OS
MW 286.40
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.00

Activity Summary

Ki 5 meas. best 8.68
EC50 2 meas. best 7.32
IC50 2 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 8.68 8.68 2.1 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 8.68 8.68 2.1 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 EC50 7.32 7.32 48.0 1
Unchecked
CHEMBL612545
 EC50 7.32 7.32 48.0 1
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 6.76 6.76 174.0 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 Ki 6.76 6.745 174.0 2
5-hydroxytryptamine receptor 3A
CHEMBL1899
 IC50 6.73 6.73 188.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 IC50 4.42 4.42 38000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-7 Ki = 2.1 nM 8.68 Displacement of [3H]MLA from alpha-7 nAChR in Sprague-Dawley rat brain homogenat... 16821801
Neuronal acetylcholine receptor subunit alpha-7 Ki = 2.1 nM 8.68 Binding affinity to alpha7 nAChR 21919481
Unchecked EC50 = 48.0 nM 7.32 Activity at alpha7-5HT3 chimera expressed in SHEP1 cells by FLIPR assay 16821801
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 48.0 nM 7.32 Agonist activity at alpha7 nAChR 21919481
Serotonin 3 (5-HT3) receptor Ki = 174.0 nM 6.76 Binding affinity to 5HT3 receptor 16821801
5-hydroxytryptamine receptor 3A Ki = 174.0 nM 6.76 Binding affinity to 5HT3 receptor 21919481
5-hydroxytryptamine receptor 3A IC50 = 188.0 nM 6.73 Inhibition of 5HT3 receptor 21919481
Serotonin 3 (5-HT3) receptor Ki = 188.0 nM 6.73 Activity at 5HT3 receptor expressed in SHEP1 cells by FLIPR assay 16821801
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 38000.0 nM 4.42 Inhibition of alpha-3-beta-4 nAChR expressed in SHSY5Y cells by FLIPR assay 16821801

Literature References

PubMed DOI Target Context # Activities
16821801 10.1021/jm0602413 Serotonin 3 (5-HT3) receptor 2
16821801 10.1021/jm0602413 Voltage-gated inwardly rectifying potassium channel KCNH2 2
21919481 10.1021/jm2007672 Neuronal acetylcholine receptor subunit alpha-7 2
21919481 10.1021/jm2007672 5-hydroxytryptamine receptor 3A 2
16821801 10.1021/jm0602413 Neuronal acetylcholine receptor; alpha4/beta2 1
16821801 10.1021/jm0602413 Neuronal acetylcholine receptor; alpha3/beta4 1
16821801 10.1021/jm0602413 Acetylcholine receptor; alpha1/beta1/delta/gamma 1
16821801 10.1021/jm0602413 Liver microsomes 1
16821801 10.1021/jm0602413 Neuronal acetylcholine receptor subunit alpha-7 1
16821801 10.1021/jm0602413 Unchecked 1
21919481 10.1021/jm2007672 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine