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Compound Detail

CHEMBL4104622

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

Basic Information

ChEMBL ID CHEMBL4104622
Phase Preclinical
Structure Type MOL
InChI Key IAILMXLUNTXPAW-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

431.9
MW (Da)
3.59
ALogP
4
HBA
3
HBD
85.4
PSA (Ų)
0.56
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 C21H22ClN3O3S
MW 431.95
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.14

Activity Summary

Ki 5 meas. best 9.0
IC50 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 9.0 9.0 1.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.82 8.82 1.5 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.66 8.66 2.2 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 8.46 8.46 3.5 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.21 8.21 6.1 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 7.8 7.8 16.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 1.0 nM 9.0 Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell memb... 28763213
D(2) dopamine receptor Ki = 1.5 nM 8.82 Displacement of [3H]-methylspiperone from human D2 receptor expressed in CHO-K1 ... 28763213
Sodium-dependent serotonin transporter Ki = 2.2 nM 8.66 Displacement of [3H]-imipramine from human serotonin transporter expressed in HE... 28763213
5-hydroxytryptamine receptor 6 Ki = 3.5 nM 8.46 Displacement of [3H]-LSD from human 5-HT6 receptor expressed in CHO-K1 cell memb... 28763213
5-hydroxytryptamine receptor 1A Ki = 6.1 nM 8.21 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 ce... 28763213
Sodium-dependent serotonin transporter IC50 = 16.0 nM 7.8 Inhibition of SERT expressed in rat brain synaptosomes assessed as decrease in i... 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