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Compound Detail

CHEMBL4080399

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O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4080399
Phase Preclinical
Structure Type MOL
InChI Key LPJJPPHJSYTROB-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

446.0
MW (Da)
3.98
ALogP
4
HBA
3
HBD
85.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24ClN3O3S
MW 445.97
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.13

Activity Summary

Ki 5 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.7 8.7 2.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.59 8.59 2.6 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.46 8.46 3.5 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.4 8.4 4.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 2.0 nM 8.7 Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell memb... 28763213
D(2) dopamine receptor Ki = 2.6 nM 8.59 Displacement of [3H]-methylspiperone from human D2 receptor expressed in CHO-K1 ... 28763213
Sodium-dependent serotonin transporter Ki = 3.5 nM 8.46 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 6 Ki = 30.0 nM 7.52 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 1
28763213 10.1021/acs.jmedchem.7b00839 5-hydroxytryptamine receptor 7 1
28763213 10.1021/acs.jmedchem.7b00839 5-hydroxytryptamine receptor 6 1
28763213 10.1021/acs.jmedchem.7b00839 Sodium-dependent serotonin transporter 1
28763213 10.1021/acs.jmedchem.7b00839 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine