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Compound Detail

CHEMBL394110

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O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL394110
Phase Preclinical
Structure Type MOL
InChI Key TWQROZICHMTHNN-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
2.43
ALogP
5
HBA
0
HBD
60.9
PSA (Ų)
0.70
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 C21H25N3O3S
MW 399.52
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.57

Activity Summary

Ki 10 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 8.39 7.7433 4.1 3
D(3) dopamine receptor
CHEMBL234
 Ki 7.18 7.18 66.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.87 6.87 136.0 1
Unchecked
CHEMBL612545
 Ki 6.87 6.87 136.0 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 6.41 5.9967 386.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 4.1 nM 8.39 Antagonist activity at human Dopamine receptor D2 isoform long expressed in HEK2... 17576067
D(2) dopamine receptor Ki = 38.0 nM 7.42 Displacement of [3H]Spiperone from human Dopamine receptor D2 isoform long expre... 17576067
D(2) dopamine receptor Ki = 38.0 nM 7.42 Displacement of [3H]-raclopride from human D2R expressed in human HEK293 cells 33839253
D(3) dopamine receptor Ki = 66.0 nM 7.18 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 17576067
D(3) dopamine receptor Ki = 66.0 nM 7.18 Binding affinity to human D3R 33839253
Unchecked Ki = 136.0 nM 6.87 Displacement of [3H]spiperone from human Dopamine D4.4 receptor expressed in CHO... 17576067
D(4) dopamine receptor Ki = 136.0 nM 6.87 Binding affinity to human D4R 33839253
D(1B) dopamine receptor Ki = 386.0 nM 6.41 Antagonist activity at human Dopamine D5 receptor in HEK293 cells assessed as ch... 17576067
D(1B) dopamine receptor Ki = 1629.0 nM 5.79 Displacement of [3H]SCH 23390 from human Dopamine D5 receptor expressed in HEK29... 17576067
D(1B) dopamine receptor Ki = 1629.0 nM 5.79 Binding affinity to human D5R 33839253

Literature References

PubMed DOI Target Context # Activities
17576067 10.1016/j.bmc.2007.06.002 D(2) dopamine receptor 4
17576067 10.1016/j.bmc.2007.06.002 D(1B) dopamine receptor 4
17576067 10.1016/j.bmc.2007.06.002 D(3) dopamine receptor 2
17576067 10.1016/j.bmc.2007.06.002 Unchecked 2
33839253 10.1016/j.bmcl.2021.128028 5-hydroxytryptamine receptor 1A 1
33839253 10.1016/j.bmcl.2021.128028 Adrenergic receptor alpha-1 1
33839253 10.1016/j.bmcl.2021.128028 D(2) dopamine receptor 1
33839253 10.1016/j.bmcl.2021.128028 D(3) dopamine receptor 1
33839253 10.1016/j.bmcl.2021.128028 D(4) dopamine receptor 1
33839253 10.1016/j.bmcl.2021.128028 D(1B) dopamine receptor 1
33839253 10.1016/j.bmcl.2021.128028 5-hydroxytryptamine receptor 2A 1
33839253 10.1016/j.bmcl.2021.128028 5-hydroxytryptamine receptor 2C 1
33839253 10.1016/j.bmcl.2021.128028 D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine