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Compound Detail

CHEMBL116542

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OCCN1CCN(C2Cn3cccc3Sc3ccc(Br)cc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL116542
Phase Preclinical
Structure Type MOL
InChI Key ZAYWFUSENFQTME-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

408.4
MW (Da)
3.07
ALogP
5
HBA
1
HBD
31.6
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22BrN3OS
MW 408.37
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.05

Activity Summary

Ki 8 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 8.3 8.3 5.0 2
D(3) dopamine receptor
CHEMBL3138
 Ki 8.0 8.0 10.0 2
D(1A) dopamine receptor
CHEMBL265
 Ki 7.7 7.7 19.9 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.65 7.645 22.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 5.0 nM 8.3 Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat ... 11784139
D(2) dopamine receptor Ki = 5.012 nM 8.3 Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat ... 11784139
D(3) dopamine receptor Ki = 10.0 nM 8.0 Half-maximal inhibition of [3H]-7-OH-DPAT binding to Dopamine receptor D3 in rat... 11784139
D(3) dopamine receptor Ki = 10.0 nM 8.0 Half-maximal inhibition of [3H]7-OH-DPAT binding to Dopamine receptor D3 in rat ... 11784139
D(1A) dopamine receptor Ki = 20.0 nM 7.7 Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in ra... 11784139
D(1A) dopamine receptor Ki = 19.95 nM 7.7 Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in ra... 11784139
5-hydroxytryptamine receptor 2A Ki = 22.39 nM 7.65 Half-maximal inhibition of [3H]- Ketanserin binding to 5-hydroxytryptamine 2A re... 11784139
5-hydroxytryptamine receptor 2A Ki = 23.0 nM 7.64 Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A rece... 11784139

Literature References

PubMed DOI Target Context # Activities
11784139 10.1021/jm010982y 5-hydroxytryptamine receptor 2A 2
11784139 10.1021/jm010982y D(1A) dopamine receptor 2
11784139 10.1021/jm010982y D(2) dopamine receptor 2
11784139 10.1021/jm010982y D(3) dopamine receptor 2
11784139 10.1021/jm010982y Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a) 1
11784139 10.1021/jm010982y Dopamine receptors; D1 & D2 1
11784139 10.1021/jm010982y Unchecked 1

Data from ChEMBL 36 via Core Engine