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Compound Detail

CHEMBL3104091

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CN1CCc2c(c3cccc4c3n2-c2ccccc2CC4)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3104091
Phase Preclinical
Structure Type MOL
InChI Key DVSMVUMYJDOPJQ-UHFFFAOYSA-N
27
Targets
54
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
3.72
ALogP
2
HBA
0
HBD
8.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N2
MW 288.39
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.42

Activity Summary

Ki 54 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.0 7.99 10.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.62 7.62 24.0 2
Histamine H1 receptor
CHEMBL231
 Ki 7.3 7.3 50.0 2
Histamine H2 receptor
CHEMBL1941
 Ki 7.09 7.09 81.0 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 7.07 7.07 85.0 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.06 7.06 87.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.0 7.0 100.0 2
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.81 6.81 154.9 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.76 6.76 173.0 2
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.64 6.64 228.0 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.38 6.38 413.0 2
D(1B) dopamine receptor
CHEMBL1850
 Ki 6.24 6.24 575.4 2
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.23 6.225 588.8 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.22 6.21 596.0 2
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 6.13 6.125 741.3 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.08 6.08 831.8 2
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 5.87 5.87 1349.0 2
Kappa-type opioid receptor
CHEMBL237
 Ki 5.7 5.68 1995.3 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.66 5.66 2187.8 2
Unchecked
CHEMBL612545
 Ki 5.65 5.65 2234.0 2
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 5.62 5.62 2371.0 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.5 5.49 3162.3 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.42 5.42 3761.0 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 5.4 5.375 3981.1 2
5-hydroxytryptamine receptor 1E
CHEMBL2182
 Ki 5.39 5.39 4045.0 2
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.29 5.29 5128.6 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.21 5.205 6143.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 10.0 nM 8.0 Displacement of [3H]Mesulergine from 5-HT2C receptor (unknown origin) 24365159
5-hydroxytryptamine receptor 2C Ki = 10.47 nM 7.98 Displacement of [3H]Mesulergine from 5-HT2C receptor (unknown origin) 24365159
5-hydroxytryptamine receptor 2A Ki = 24.0 nM 7.62 Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) 24365159
5-hydroxytryptamine receptor 2A Ki = 23.99 nM 7.62 Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) 24365159
Histamine H1 receptor Ki = 50.0 nM 7.3 Displacement of [3H]Pyrilamine from histamine H1 receptor (unknown origin) 24365159
Histamine H1 receptor Ki = 50.12 nM 7.3 Displacement of [3H]Pyrilamine from histamine H1 receptor (unknown origin) 24365159
Histamine H2 receptor Ki = 81.0 nM 7.09 Displacement of [3H]Cimetidine from histamine H2 receptor (unknown origin) 24365159
Histamine H2 receptor Ki = 81.28 nM 7.09 Displacement of [3H]Cimetidine from histamine H2 receptor (unknown origin) 24365159
5-hydroxytryptamine receptor 1D Ki = 85.0 nM 7.07 Displacement of [3H]5-CT from 5-HT1D receptor (unknown origin) 24365159
5-hydroxytryptamine receptor 1D Ki = 85.11 nM 7.07 Displacement of [3H]5-CT from 5-HT1D receptor (unknown origin) 24365159
5-hydroxytryptamine receptor 2B Ki = 87.0 nM 7.06 Displacement of [3H]LSD from 5-HT2B receptor (unknown origin) 24365159
5-hydroxytryptamine receptor 2B Ki = 87.1 nM 7.06 Displacement of [3H]LSD from 5-HT2B receptor (unknown origin) 24365159
5-hydroxytryptamine receptor 7 Ki = 100.0 nM 7.0 Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) 24365159
5-hydroxytryptamine receptor 7 Ki = 100.0 nM 7.0 Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) 24365159
5-hydroxytryptamine receptor 6 Ki = 154.88 nM 6.81 Displacement of [3H]LSD from 5-HT6 receptor (unknown origin) 24365159
5-hydroxytryptamine receptor 6 Ki = 155.0 nM 6.81 Displacement of [3H]LSD from 5-HT6 receptor (unknown origin) 24365159
Alpha-2C adrenergic receptor Ki = 173.0 nM 6.76 Displacement of [125I]Clonidine from adrenergic alpha2C receptor (unknown origin... 24365159
Alpha-2C adrenergic receptor Ki = 173.78 nM 6.76 Displacement of [125I]Clonidine from adrenergic alpha2C receptor (unknown origin... 24365159
Alpha-2A adrenergic receptor Ki = 228.0 nM 6.64 Displacement of [125I]Clonidine from adrenergic alpha2A receptor (unknown origin... 24365159
Alpha-2A adrenergic receptor Ki = 229.09 nM 6.64 Displacement of [125I]Clonidine from adrenergic alpha2A receptor (unknown origin... 24365159

Literature References

PubMed DOI Target Context # Activities
24365159 10.1016/j.bmcl.2013.12.024 Muscarinic acetylcholine receptor M5 2
24365159 10.1016/j.bmcl.2013.12.024 5-hydroxytryptamine receptor 5A 2
24365159 10.1016/j.bmcl.2013.12.024 5-hydroxytryptamine receptor 6 2
24365159 10.1016/j.bmcl.2013.12.024 5-hydroxytryptamine receptor 7 2
24365159 10.1016/j.bmcl.2013.12.024 D(2) dopamine receptor 2
24365159 10.1016/j.bmcl.2013.12.024 D(1B) dopamine receptor 2
24365159 10.1016/j.bmcl.2013.12.024 Alpha-1A adrenergic receptor 2
24365159 10.1016/j.bmcl.2013.12.024 Alpha-1B adrenergic receptor 2
24365159 10.1016/j.bmcl.2013.12.024 Alpha-1D adrenergic receptor 2
24365159 10.1016/j.bmcl.2013.12.024 Alpha-2A adrenergic receptor 2
24365159 10.1016/j.bmcl.2013.12.024 Alpha-2B adrenergic receptor 2
24365159 10.1016/j.bmcl.2013.12.024 Alpha-2C adrenergic receptor 2
24365159 10.1016/j.bmcl.2013.12.024 Histamine H1 receptor 2
24365159 10.1016/j.bmcl.2013.12.024 Histamine H2 receptor 2
24365159 10.1016/j.bmcl.2013.12.024 Sigma non-opioid intracellular receptor 1 2
24365159 10.1016/j.bmcl.2013.12.024 Unchecked 2
24365159 10.1016/j.bmcl.2013.12.024 Kappa-type opioid receptor 2
24365159 10.1016/j.bmcl.2013.12.024 Muscarinic acetylcholine receptor M1 2
24365159 10.1016/j.bmcl.2013.12.024 Muscarinic acetylcholine receptor M3 2
24365159 10.1016/j.bmcl.2013.12.024 Sodium-dependent serotonin transporter 2

Data from ChEMBL 36 via Core Engine