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Compound Detail

CHEMBL4569757

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O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4569757
Phase Preclinical
Structure Type MOL
InChI Key NJDLKOOXINDASG-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

496.5
MW (Da)
4.52
ALogP
5
HBA
0
HBD
60.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27Cl2N3O3S
MW 496.46
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.51

Activity Summary

Ki 8 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.24 7.24 58.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 7.14 6.59 72.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.92 6.615 119.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.88 6.88 132.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.68 6.6 209.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 58.0 nM 7.24 Displacement of [3H]-8-OH-DPAT from full length human cloned 5HT1A receptor expr... 31547945
5-hydroxytryptamine receptor 6 Ki = 72.0 nM 7.14 Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells 33839253
5-hydroxytryptamine receptor 7 Ki = 119.0 nM 6.92 Displacement of [3H]5-CT from full length human cloned 5-HT7bR expressed in HEK2... 31547945
D(2) dopamine receptor Ki = 132.0 nM 6.88 Displacement of [3H]raclopride from full length human cloned D2L receptor expres... 31547945
5-hydroxytryptamine receptor 2A Ki = 209.0 nM 6.68 Displacement of [3H]ketanserin from full length human cloned 5HT2A receptor expr... 31547945
5-hydroxytryptamine receptor 2A Ki = 299.0 nM 6.52 Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO cells 33839253
5-hydroxytryptamine receptor 7 Ki = 487.0 nM 6.31 Displacement of [3H]-5CT from human 5-HT7R expressed in human HEK293 cells 33839253
5-hydroxytryptamine receptor 6 Ki = 920.0 nM 6.04 Displacement of [3H]LSD from full length human cloned 5HT6R expressed in HEK293 ... 31547945

Literature References

PubMed DOI Target Context # Activities
31547945 10.1016/j.bmcl.2019.126667 5-hydroxytryptamine receptor 2A 1
31547945 10.1016/j.bmcl.2019.126667 D(2) dopamine receptor 1
31547945 10.1016/j.bmcl.2019.126667 5-hydroxytryptamine receptor 1A 1
31547945 10.1016/j.bmcl.2019.126667 5-hydroxytryptamine receptor 6 1
31547945 10.1016/j.bmcl.2019.126667 5-hydroxytryptamine receptor 7 1
33839253 10.1016/j.bmcl.2021.128028 5-hydroxytryptamine receptor 7 1
33839253 10.1016/j.bmcl.2021.128028 5-hydroxytryptamine receptor 6 1
33839253 10.1016/j.bmcl.2021.128028 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine