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Compound Detail

CHEMBL2111782

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CN1CCN([C@@H]2Cn3cccc3Sc3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2111782
Phase Preclinical
Structure Type MOL
InChI Key PUSGNVOFKAPWQM-OAHLLOKOSA-N
7
Targets
19
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
2.94
ALogP
4
HBA
0
HBD
11.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N3S
MW 299.44
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.89

Activity Summary

Ki 19 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H1 receptor
CHEMBL4701
 Ki 8.02 8.02 9.5 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.76 7.7375 17.5 4
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.73 7.73 18.8 1
D(2) dopamine receptor
CHEMBL339
 Ki 7.72 6.97 19.0 4
D(3) dopamine receptor
CHEMBL3138
 Ki 7.64 6.855 22.9 4
D(1A) dopamine receptor
CHEMBL265
 Ki 6.86 6.83 138.0 4
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 5.64 5.64 2272.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H1 receptor Ki = 9.5 nM 8.02 Half-maximal inhibition of [3H]pyrilamine binding to Histamine H1 receptor in ra... 11784139
5-hydroxytryptamine receptor 2A Ki = 17.5 nM 7.76 Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A rece... 11784139
5-hydroxytryptamine receptor 2A Ki = 18.0 nM 7.75 Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A rece... 11784139
5-hydroxytryptamine receptor 2A Ki = 18.2 nM 7.74 Half-maximal inhibition of [3H]- Ketanserin binding to 5-hydroxytryptamine 2A re... 11784139
Adrenergic receptor alpha-1 Ki = 18.8 nM 7.73 Inhibition of [3H]-prazosin binding to Alpha-1 adrenergic receptor in rat fronta... 11784139
D(2) dopamine receptor Ki = 19.0 nM 7.72 Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat ... 11784139
D(2) dopamine receptor Ki = 19.05 nM 7.72 Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat ... 11784139
5-hydroxytryptamine receptor 2A Ki = 19.95 nM 7.7 Half-maximal inhibition of [3H]- Ketanserin binding to 5-hydroxytryptamine 2A re... 11784139
D(3) dopamine receptor Ki = 22.91 nM 7.64 Half-maximal inhibition of [3H]7-OH-DPAT binding to Dopamine receptor D3 in rat ... 11784139
D(3) dopamine receptor Ki = 23.0 nM 7.64 Half-maximal inhibition of [3H]-7-OH-DPAT binding to Dopamine receptor D3 in rat... 11784139
D(1A) dopamine receptor Ki = 139.0 nM 6.86 Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in ra... 11784139
D(1A) dopamine receptor Ki = 138.04 nM 6.86 Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in ra... 11784139
D(1A) dopamine receptor Ki = 159.0 nM 6.8 Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in ra... 11784139
D(1A) dopamine receptor Ki = 158.49 nM 6.8 Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in ra... 11784139
D(2) dopamine receptor Ki = 601.0 nM 6.22 Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat ... 11784139
D(2) dopamine receptor Ki = 602.56 nM 6.22 Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat ... 11784139
D(3) dopamine receptor Ki = 854.0 nM 6.07 Half-maximal inhibition of [3H]-spiperone binding to Dopamine receptor D3 in rat... 11784139
D(3) dopamine receptor Ki = 851.14 nM 6.07 Half-maximal inhibition of [3H]7-OH-DPAT binding to Dopamine receptor D3 in rat ... 11784139
Muscarinic acetylcholine receptor M1 Ki = 2272.0 nM 5.64 Half-maximal inhibition of [3H]QNB binding to Muscarinic acetylcholine receptor ... 11784139

Literature References

PubMed DOI Target Context # Activities
11784139 10.1021/jm010982y 5-hydroxytryptamine receptor 2A 4
11784139 10.1021/jm010982y D(1A) dopamine receptor 4
11784139 10.1021/jm010982y D(2) dopamine receptor 4
11784139 10.1021/jm010982y D(3) dopamine receptor 4
11784139 10.1021/jm010982y Mus musculus 3
11784139 10.1021/jm010982y Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a) 2
11784139 10.1021/jm010982y Dopamine receptors; D1 & D2 2
11784139 10.1021/jm010982y Unchecked 2
11784139 10.1021/jm010982y Histamine H1 receptor 1
11784139 10.1021/jm010982y Muscarinic acetylcholine receptor M1 1
11784139 10.1021/jm010982y Adrenergic receptor alpha-1 1
11784139 10.1021/jm010982y Adrenergic receptor alpha-2 1

Data from ChEMBL 36 via Core Engine