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Compound Detail

CHEMBL4104216

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O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4104216
Phase Preclinical
Structure Type MOL
InChI Key UEDMFDWWGVDRAR-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

466.0
MW (Da)
5.04
ALogP
3
HBA
2
HBD
65.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24ClN3O2S
MW 466.01
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.23

Activity Summary

Ki 5 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.57 8.57 2.7 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.4 8.4 4.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.54 7.54 29.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.43 7.43 37.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 7.34 7.34 46.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 2.7 nM 8.57 Displacement of [3H]-imipramine from human serotonin transporter expressed in HE... 28763213
5-hydroxytryptamine receptor 1A Ki = 4.0 nM 8.4 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 ce... 28763213
5-hydroxytryptamine receptor 7 Ki = 29.0 nM 7.54 Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell memb... 28763213
D(2) dopamine receptor Ki = 37.0 nM 7.43 Displacement of [3H]-methylspiperone from human D2 receptor expressed in CHO-K1 ... 28763213
5-hydroxytryptamine receptor 6 Ki = 46.0 nM 7.34 Displacement of [3H]-LSD from human 5-HT6 receptor expressed in CHO-K1 cell memb... 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