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Compound Detail

CHEMBL4066532

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O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066532
Phase Preclinical
Structure Type MOL
InChI Key QSXMGLLVLGBRNL-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

450.4
MW (Da)
4.54
ALogP
3
HBA
2
HBD
65.2
PSA (Ų)
0.58
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 C21H21Cl2N3O2S
MW 450.39
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.46

Activity Summary

Ki 5 meas. best 8.48
IC50 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.48 8.48 3.3 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.13 8.13 7.4 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 8.0 8.0 10.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 7.96 7.96 11.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.77 7.77 17.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.64 7.64 23.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 3.3 nM 8.48 Displacement of [3H]-imipramine from human serotonin transporter expressed in HE... 28763213
5-hydroxytryptamine receptor 1A Ki = 7.4 nM 8.13 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 ce... 28763213
5-hydroxytryptamine receptor 6 Ki = 10.0 nM 8.0 Displacement of [3H]-LSD from human 5-HT6 receptor expressed in CHO-K1 cell memb... 28763213
Sodium-dependent serotonin transporter IC50 = 11.0 nM 7.96 Inhibition of SERT expressed in rat brain synaptosomes assessed as decrease in i... 28763213
5-hydroxytryptamine receptor 7 Ki = 17.0 nM 7.77 Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell memb... 28763213
D(2) dopamine receptor Ki = 23.0 nM 7.64 Displacement of [3H]-methylspiperone from human D2 receptor expressed in CHO-K1 ... 28763213

Literature References

PubMed DOI Target Context # Activities
28763213 10.1021/acs.jmedchem.7b00839 5-hydroxytryptamine receptor 1A 3
28763213 10.1021/acs.jmedchem.7b00839 5-hydroxytryptamine receptor 7 3
28763213 10.1021/acs.jmedchem.7b00839 5-hydroxytryptamine receptor 6 3
28763213 10.1021/acs.jmedchem.7b00839 D(2) dopamine receptor 3
28763213 10.1021/acs.jmedchem.7b00839 Sodium-dependent serotonin transporter 2
28763213 10.1021/acs.jmedchem.7b00839 Muscarinic acetylcholine receptor M1 1
28763213 10.1021/acs.jmedchem.7b00839 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine