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Compound Detail

CHEMBL606547

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CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccccc3Cl)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL606547
Phase Preclinical
Structure Type MOL
InChI Key JEYKBVBGFCMXAB-MRXNPFEDSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

403.9
MW (Da)
4.26
ALogP
3
HBA
2
HBD
65.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22ClN3O2S
MW 403.94
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.32

Activity Summary

Ki 8 meas. best 9.0
EC50 1 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 9.0 9.0 1.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 EC50 8.96 8.96 1.1 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 7.82 7.82 15.0 1
5-hydroxytryptamine receptor 1F
CHEMBL1805
 Ki 7.8 7.8 16.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 7.53 7.53 29.5 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.13 7.13 74.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.77 6.77 170.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.54 6.54 289.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.43 6.43 367.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 1.0 nM 9.0 Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed ... 15658848
5-hydroxytryptamine receptor 6 EC50 = 1.1 nM 8.96 Effective agonist concentration in cAMP release assay in HeLa cells expressing h... 15658848
5-hydroxytryptamine receptor 1B Ki = 15.0 nM 7.82 Inhibition of [3H]-8-OH-DPAT binding to human 5-hydroxytryptamine 1B receptor ex... 15658848
5-hydroxytryptamine receptor 1F Ki = 16.0 nM 7.8 Inhibition of [3H]8-OH-DPAT binding to human 5-hydroxytryptamine 1F receptor exp... 15658848
5-hydroxytryptamine receptor 1D Ki = 29.5 nM 7.53 Inhibition of [3H]-8-OH-DPAT binding to human 5-hydroxytryptamine 1D receptor ex... 15658848
5-hydroxytryptamine receptor 7 Ki = 74.0 nM 7.13 Inhibition of [3H]-LSD binding to 5-hydroxytryptamine 7 receptor expressed in CH... 15658848
5-hydroxytryptamine receptor 1A Ki = 170.0 nM 6.77 Inhibition of [3H]8-OH-DPAT binding to human 5-hydroxytryptamine 1A receptor exp... 15658848
5-hydroxytryptamine receptor 2C Ki = 289.0 nM 6.54 Inhibition of [3H]5-HT binding to human 5-hydroxytryptamine 2C receptor expresse... 15658848
5-hydroxytryptamine receptor 2A Ki = 367.0 nM 6.43 Inhibition of [125I]DOI binding to human 5-hydroxytryptamine 2A receptor express... 15658848

Literature References

PubMed DOI Target Context # Activities
15658848 10.1021/jm049243i 5-hydroxytryptamine receptor 6 3
15658848 10.1021/jm049243i 5-hydroxytryptamine receptor 7 1
15658848 10.1021/jm049243i D(2) dopamine receptor 1
15658848 10.1021/jm049243i D(3) dopamine receptor 1
15658848 10.1021/jm049243i D(4) dopamine receptor 1
15658848 10.1021/jm049243i 5-hydroxytryptamine receptor 1A 1
15658848 10.1021/jm049243i 5-hydroxytryptamine receptor 1B 1
15658848 10.1021/jm049243i 5-hydroxytryptamine receptor 1D 1
15658848 10.1021/jm049243i 5-hydroxytryptamine receptor 1F 1
15658848 10.1021/jm049243i 5-hydroxytryptamine receptor 2A 1
15658848 10.1021/jm049243i 5-hydroxytryptamine receptor 2C 1

Data from ChEMBL 36 via Core Engine