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Compound Detail

CHEMBL118919

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

Basic Information

ChEMBL ID CHEMBL118919
Phase Preclinical
Structure Type MOL
InChI Key YHNPEPCGBKSLOS-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

347.5
MW (Da)
2.44
ALogP
5
HBA
1
HBD
31.6
PSA (Ų)
0.92
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 C18H22FN3OS
MW 347.46
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.30

Activity Summary

Ki 11 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.54 8.54 2.9 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.15 7.64 7.1 2
Histamine H1 receptor
CHEMBL4701
 Ki 8.15 8.15 7.1 1
D(3) dopamine receptor
CHEMBL3138
 Ki 7.89 7.885 13.0 2
D(2) dopamine receptor
CHEMBL339
 Ki 7.66 7.66 21.9 2
D(1A) dopamine receptor
CHEMBL265
 Ki 7.14 7.14 72.0 2
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 5.2 5.2 6300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 Ki = 2.9 nM 8.54 Inhibition of [3H]-prazosin binding to Alpha-1 adrenergic receptor in rat fronta... 11784139
5-hydroxytryptamine receptor 2A Ki = 7.1 nM 8.15 Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A rece... 11784139
Histamine H1 receptor Ki = 7.1 nM 8.15 Half-maximal inhibition of [3H]pyrilamine binding to Histamine H1 receptor in ra... 11784139
D(3) dopamine receptor Ki = 13.0 nM 7.89 Half-maximal inhibition of [3H]-spiperone binding to Dopamine receptor D3 in rat... 11784139
D(3) dopamine receptor Ki = 13.18 nM 7.88 Half-maximal inhibition of [3H]7-OH-DPAT binding to Dopamine receptor D3 in rat ... 11784139
D(2) dopamine receptor Ki = 22.0 nM 7.66 Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat ... 11784139
D(2) dopamine receptor Ki = 21.88 nM 7.66 Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat ... 11784139
D(1A) dopamine receptor Ki = 72.0 nM 7.14 Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in ra... 11784139
D(1A) dopamine receptor Ki = 72.44 nM 7.14 Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in ra... 11784139
5-hydroxytryptamine receptor 2A Ki = 74.13 nM 7.13 Half-maximal inhibition of [3H]- Ketanserin binding to 5-hydroxytryptamine 2A re... 11784139
Muscarinic acetylcholine receptor M1 Ki = 6300.0 nM 5.2 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 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 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
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