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Compound Detail

CHEMBL2111783

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CN1CCN([C@H]2Cn3cccc3Sc3ccc(F)cc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2111783
Phase Preclinical
Structure Type MOL
InChI Key FNXVFVIKVBLUPH-HNNXBMFYSA-N
6
Targets
20
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
3.08
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 C17H20FN3S
MW 317.43
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.26

Activity Summary

Ki 20 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.46 8.4 3.5 4
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.35 8.135 4.5 2
Histamine H1 receptor
CHEMBL4701
 Ki 8.34 7.91 4.6 2
D(2) dopamine receptor
CHEMBL339
 Ki 8.26 7.435 5.5 4
D(3) dopamine receptor
CHEMBL3138
 Ki 8.03 7.21 9.3 4
D(1A) dopamine receptor
CHEMBL265
 Ki 7.22 7.21 60.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 3.5 nM 8.46 Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A rece... 11784139
5-hydroxytryptamine receptor 2A Ki = 3.981 nM 8.4 Half-maximal inhibition of [3H]- Ketanserin binding to 5-hydroxytryptamine 2A re... 11784139
5-hydroxytryptamine receptor 2A Ki = 4.3 nM 8.37 Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A rece... 11784139
5-hydroxytryptamine receptor 2A Ki = 4.266 nM 8.37 Half-maximal inhibition of [3H]- Ketanserin binding to 5-hydroxytryptamine 2A re... 11784139
Adrenergic receptor alpha-1 Ki = 4.5 nM 8.35 Inhibition of [3H]-prazosin binding to Alpha-1 adrenergic receptor in rat fronta... 11784139
Histamine H1 receptor Ki = 4.6 nM 8.34 Half-maximal inhibition of [3H]pyrilamine binding to Histamine H1 receptor in ra... 11784139
D(2) dopamine receptor Ki = 5.5 nM 8.26 Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat ... 11784139
D(2) dopamine receptor Ki = 5.495 nM 8.26 Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat ... 11784139
D(3) dopamine receptor Ki = 9.3 nM 8.03 Half-maximal inhibition of [3H]-spiperone binding to Dopamine receptor D3 in rat... 11784139
D(3) dopamine receptor Ki = 9.333 nM 8.03 Half-maximal inhibition of [3H]7-OH-DPAT binding to Dopamine receptor D3 in rat ... 11784139
Adrenergic receptor alpha-1 Ki = 12.0 nM 7.92 Inhibition of [3H]-prazosin binding to Alpha-1 adrenergic receptor in rat fronta... 11784139
Histamine H1 receptor Ki = 33.0 nM 7.48 Half-maximal inhibition of [3H]pyrilamine binding to Histamine H1 receptor in ra... 11784139
D(1A) dopamine receptor Ki = 60.0 nM 7.22 Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in ra... 11784139
D(1A) dopamine receptor Ki = 60.26 nM 7.22 Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in ra... 11784139
D(1A) dopamine receptor Ki = 63.0 nM 7.2 Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in ra... 11784139
D(1A) dopamine receptor Ki = 63.1 nM 7.2 Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in ra... 11784139
D(2) dopamine receptor Ki = 245.0 nM 6.61 Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat ... 11784139
D(2) dopamine receptor Ki = 245.47 nM 6.61 Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat ... 11784139
D(3) dopamine receptor Ki = 407.0 nM 6.39 Half-maximal inhibition of [3H]-spiperone binding to Dopamine receptor D3 in rat... 11784139
D(3) dopamine receptor Ki = 407.38 nM 6.39 Half-maximal inhibition of [3H]7-OH-DPAT binding to Dopamine receptor D3 in rat ... 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 Histamine H1 receptor 2
11784139 10.1021/jm010982y Muscarinic acetylcholine receptor M1 2
11784139 10.1021/jm010982y Adrenergic receptor alpha-1 2
11784139 10.1021/jm010982y Adrenergic receptor alpha-2 2
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

Data from ChEMBL 36 via Core Engine