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Compound Detail

CHEMBL238917

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COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL238917
Phase Preclinical
Structure Type MOL
InChI Key QMIUZKMFRCDUKI-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
2.44
ALogP
6
HBA
0
HBD
70.2
PSA (Ų)
0.63
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 C22H27N3O4S
MW 429.54
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.48

Activity Summary

Ki 9 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 8.21 7.03 6.2 3
D(4) dopamine receptor
CHEMBL219
 Ki 7.1 7.1 79.0 1
Unchecked
CHEMBL612545
 Ki 7.1 7.1 79.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.73 6.73 187.0 2
D(1B) dopamine receptor
CHEMBL1850
 Ki 5.95 5.95 1132.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 6.2 nM 8.21 Antagonist activity at human Dopamine receptor D2 isoform long expressed in HEK2... 17576067
Unchecked Ki = 79.0 nM 7.1 Displacement of [3H]spiperone from human Dopamine D4.4 receptor expressed in CHO... 17576067
D(4) dopamine receptor Ki = 79.0 nM 7.1 Binding affinity to human D4R 33839253
D(3) dopamine receptor Ki = 187.0 nM 6.73 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 17576067
D(3) dopamine receptor Ki = 187.0 nM 6.73 Binding affinity to human D3R 33839253
D(2) dopamine receptor Ki = 360.0 nM 6.44 Displacement of [3H]Spiperone from human Dopamine receptor D2 isoform long expre... 17576067
D(2) dopamine receptor Ki = 360.0 nM 6.44 Displacement of [3H]-raclopride from human D2R expressed in human HEK293 cells 33839253
D(1B) dopamine receptor Ki = 1132.0 nM 5.95 Displacement of [3H]SCH 23390 from human Dopamine D5 receptor expressed in HEK29... 17576067
D(1B) dopamine receptor Ki = 1132.0 nM 5.95 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