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Compound Detail

CHEMBL193639

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CN(C)C[C@H]1CC2c3ccccc3Sc3ccc(F)cc3[C@H]2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193639
Phase Preclinical
Structure Type MOL
InChI Key BSOLCASXROXPRZ-MQSINFNDSA-N
11
Targets
21
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
4.47
ALogP
3
HBA
0
HBD
12.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20FNOS
MW 329.44
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.44

Activity Summary

Ki 21 meas. best 9.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 9.68 9.68 0.2 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.62 9.435 0.2 2
Histamine H1 receptor
CHEMBL231
 Ki 9.28 9.25 0.5 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.96 8.34 1.1 2
Norepinephrine transporter
CHEMBL304
 Ki 8.8 8.75 1.6 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.77 8.705 1.7 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 8.52 8.4 3.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.21 8.195 6.2 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.12 8.09 7.5 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 7.23 7.185 59.0 2
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.18 7.14 66.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 0.21 nM 9.68 Inhibition of [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor 15771415
5-hydroxytryptamine receptor 2A Ki = 0.24 nM 9.62 Inhibition of [125I]R91150 binding to human 5-hydroxytryptamine 2A receptor 15771415
Histamine H1 receptor Ki = 0.52 nM 9.28 Inhibition of [3H]pyrilamine binding to human Histamine H1 receptor 15771415
5-hydroxytryptamine receptor 2A Ki = 0.56 nM 9.25 Inhibition of [125I]R91150 binding to human 5-hydroxytryptamine 2A receptor 15771415
Histamine H1 receptor Ki = 0.6 nM 9.22 Inhibition of [3H]pyrilamine binding to human Histamine H1 receptor 15771415
D(3) dopamine receptor Ki = 1.1 nM 8.96 Inhibition of [125I]iodosulpiride binding to human Dopamine receptor D3 15771415
Norepinephrine transporter Ki = 1.6 nM 8.8 Inhibition of [3H]nisoxetine binding to rat Norepinephrine transporter 15771415
D(2) dopamine receptor Ki = 1.7 nM 8.77 Inhibition of [3H]-spiperone binding to human Dopamine receptor D2 15771415
Norepinephrine transporter Ki = 2.0 nM 8.7 Inhibition of [3H]nisoxetine binding to rat Norepinephrine transporter 15771415
D(2) dopamine receptor Ki = 2.3 nM 8.64 Inhibition of [3H]-spiperone binding to human Dopamine receptor D2 15771415
D(1A) dopamine receptor Ki = 3.0 nM 8.52 Inhibition of [3H]SCH-23390 binding to human Dopamine receptor D1 15771415
D(1A) dopamine receptor Ki = 5.2 nM 8.28 Inhibition of [3H]SCH-23390 binding to human Dopamine receptor D1 15771415
5-hydroxytryptamine receptor 7 Ki = 6.2 nM 8.21 Inhibition of [3H]5-HT binding to human 5-hydroxytryptamine 7 receptor 15771415
5-hydroxytryptamine receptor 7 Ki = 6.6 nM 8.18 Inhibition of [3H]5-HT binding to human 5-hydroxytryptamine 7 receptor 15771415
Adrenergic receptor alpha-1 Ki = 7.5 nM 8.12 Inhibition of [3H]prazosin binding to rat Alpha-1 adrenergic receptor 15771415
Adrenergic receptor alpha-1 Ki = 8.8 nM 8.06 Inhibition of [3H]prazosin binding to rat Alpha-1 adrenergic receptor 15771415
D(3) dopamine receptor Ki = 19.0 nM 7.72 Inhibition of [125I]iodosulpiride binding to human Dopamine receptor D3 15771415
Alpha-2C adrenergic receptor Ki = 59.0 nM 7.23 Inhibition of [3H]rauwolscine binding to Alpha-2C adrenergic receptor 15771415
Alpha-2A adrenergic receptor Ki = 66.0 nM 7.18 Inhibition of [3H]rauwolscine binding to Alpha-2A adrenergic receptor 15771415
Alpha-2C adrenergic receptor Ki = 73.0 nM 7.14 Inhibition of [3H]rauwolscine binding to Alpha-2C adrenergic receptor 15771415

Literature References

PubMed DOI Target Context # Activities
15771415 10.1021/jm049632c Rattus norvegicus 5
15771415 10.1021/jm049632c D(1A) dopamine receptor 2
15771415 10.1021/jm049632c Alpha-2A adrenergic receptor 2
15771415 10.1021/jm049632c Alpha-2C adrenergic receptor 2
15771415 10.1021/jm049632c D(2) dopamine receptor 2
15771415 10.1021/jm049632c D(3) dopamine receptor 2
15771415 10.1021/jm049632c 5-hydroxytryptamine receptor 2A 2
15771415 10.1021/jm049632c 5-hydroxytryptamine receptor 7 2
15771415 10.1021/jm049632c 5-hydroxytryptamine receptor 2C 2
15771415 10.1021/jm049632c Norepinephrine transporter 2
15771415 10.1021/jm049632c Histamine H1 receptor 2
15771415 10.1021/jm049632c Adrenergic receptor alpha-1 2
15771415 10.1021/jm049632c Mus musculus 1

Data from ChEMBL 36 via Core Engine