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Compound Detail

CHEMBL2113386

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O=S(=O)(Cc1ccccc1I)Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2113386
Phase Preclinical
Structure Type MOL
InChI Key DXNOFPQQCQAJFH-MRXNPFEDSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

495.4
MW (Da)
4.01
ALogP
3
HBA
3
HBD
74.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22IN3O2S
MW 495.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.83

Activity Summary

Ki 8 meas. best 9.0
EC50 2 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 EC50 9.4 9.4 0.4 2
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 9.0 9.0 1.0 2
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 8.03 8.03 9.3 1
5-hydroxytryptamine receptor 1F
CHEMBL1805
 Ki 7.75 7.75 17.8 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 7.19 7.19 65.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.63 6.63 234.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.63 6.63 235.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.48 6.48 329.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 EC50 = 0.4 nM 9.4 Effective agonist concentration in cAMP release assay in HeLa cells expressing h... 15658848
5-hydroxytryptamine receptor 6 EC50 = 0.4 nM 9.4 Agonist activity at 5HT6 receptor 19758807
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 Ki = 1.0 nM 9.0 Binding affinity to 5HT6 receptor 19758807
5-hydroxytryptamine receptor 1B Ki = 9.3 nM 8.03 Inhibition of [3H]-8-OH-DPAT binding to human 5-hydroxytryptamine 1B receptor ex... 15658848
5-hydroxytryptamine receptor 1F Ki = 17.8 nM 7.75 Inhibition of [3H]8-OH-DPAT binding to human 5-hydroxytryptamine 1F receptor exp... 15658848
5-hydroxytryptamine receptor 1D Ki = 65.0 nM 7.19 Inhibition of [3H]-8-OH-DPAT binding to human 5-hydroxytryptamine 1D receptor ex... 15658848
5-hydroxytryptamine receptor 1A Ki = 234.0 nM 6.63 Inhibition of [3H]8-OH-DPAT binding to human 5-hydroxytryptamine 1A receptor exp... 15658848
5-hydroxytryptamine receptor 2C Ki = 235.0 nM 6.63 Inhibition of [3H]5-HT binding to human 5-hydroxytryptamine 2C receptor expresse... 15658848
5-hydroxytryptamine receptor 7 Ki = 329.0 nM 6.48 Inhibition of [3H]-LSD binding to 5-hydroxytryptamine 7 receptor expressed in CH... 15658848

Literature References

PubMed DOI Target Context # Activities
15658848 10.1021/jm049243i 5-hydroxytryptamine receptor 6 3
19758807 10.1016/j.bmc.2009.08.006 5-hydroxytryptamine receptor 6 2
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