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Compound Detail

CHEMBL3965773

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CN1CCc2ccc(OCCCN3CCN(c4cccc5sccc45)CC3)cc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3965773
Phase Preclinical
Structure Type MOL
InChI Key RDOLSJCBVSDISX-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
4.12
ALogP
5
HBA
0
HBD
36.0
PSA (Ų)
0.55
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 C25H29N3O2S
MW 435.59
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.30

Activity Summary

Ki 8 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 9.15 8.34 0.7 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.7 7.9 2.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.82 7.82 15.1 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.19 7.19 65.2 1
Histamine H1 receptor
CHEMBL4701
 Ki 6.86 6.86 139.0 1
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 6.24 6.24 579.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.7 nM 9.15 Dopamine D2 Receptor Binding Assay: The assay was performed according to the met... -
5-hydroxytryptamine receptor 2A Ki = 2.0 nM 8.7 Serotonin 5-HT2A Receptor Binding Assay: The assay was performed according to th... -
D(2) dopamine receptor Ki = 15.1 nM 7.82 Receptor Binding Assay: D2:Procedures(1) The prepared membrane was applied with ... -
D(2) dopamine receptor Ki = 29.3 nM 7.53 Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15... 32877805
5-hydroxytryptamine receptor 1A Ki = 65.2 nM 7.19 Displacement of [3H](+)8-OH-DPAT from rat cerebral cortex 5HT1A receptor measure... 32877805
5-hydroxytryptamine receptor 2A Ki = 79.1 nM 7.1 Displacement of [3H]ketanserin from rat cerebral cortex 5HT2A receptor measured ... 32877805
Histamine H1 receptor Ki = 139.0 nM 6.86 Receptor Binding Assay: Histamine H1: (1) The prepared membrane was applied with... -
5-hydroxytryptamine receptor 7 Ki = 579.0 nM 6.24 Receptor Binding Assay: 5-HT7: (1) The prepared membrane was applied with buffer... -

Literature References

PubMed DOI Target Context # Activities
32877805 10.1016/j.ejmech.2020.112709 D(2) dopamine receptor 1
32877805 10.1016/j.ejmech.2020.112709 5-hydroxytryptamine receptor 1A 1
32877805 10.1016/j.ejmech.2020.112709 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine