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Compound Detail

CHEMBL3104092

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CN1CCc2c(c3cccc4c3n2Cc2ccccc2C4)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3104092
Phase Preclinical
Structure Type MOL
InChI Key RQBRUGMHSQYCNU-UHFFFAOYSA-N
14
Targets
28
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
3.58
ALogP
2
HBA
0
HBD
8.2
PSA (Ų)
0.48
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 -0.15

Activity Summary

Ki 28 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 7.54 7.54 28.8 2
Histamine H1 receptor
CHEMBL231
 Ki 7.32 7.32 47.9 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.25 7.245 56.2 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.7 6.685 199.5 2
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.56 6.56 273.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.43 6.43 371.5 2
Unchecked
CHEMBL612545
 Ki 6.28 6.28 520.0 2
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.15 6.15 708.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.13 6.13 736.0 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.11 6.11 770.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.87 5.87 1349.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 5.83 5.815 1496.0 2
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 5.75 5.745 1800.0 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 5.66 5.66 2187.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D Ki = 28.84 nM 7.54 Displacement of [3H]5-CT from 5-HT1D receptor (unknown origin) 24365159
5-hydroxytryptamine receptor 1D Ki = 29.0 nM 7.54 Displacement of [3H]5-CT from 5-HT1D receptor (unknown origin) 24365159
Histamine H1 receptor Ki = 48.0 nM 7.32 Displacement of [3H]Pyrilamine from histamine H1 receptor (unknown origin) 24365159
Histamine H1 receptor Ki = 47.86 nM 7.32 Displacement of [3H]Pyrilamine from histamine H1 receptor (unknown origin) 24365159
5-hydroxytryptamine receptor 2B Ki = 56.23 nM 7.25 Displacement of [3H]LSD from 5-HT2B receptor (unknown origin) 24365159
5-hydroxytryptamine receptor 2B Ki = 57.0 nM 7.24 Displacement of [3H]LSD from 5-HT2B receptor (unknown origin) 24365159
5-hydroxytryptamine receptor 7 Ki = 199.53 nM 6.7 Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) 24365159
5-hydroxytryptamine receptor 7 Ki = 212.0 nM 6.67 Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) 24365159
5-hydroxytryptamine receptor 6 Ki = 273.0 nM 6.56 Displacement of [3H]LSD from 5-HT6 receptor (unknown origin) 24365159
5-hydroxytryptamine receptor 6 Ki = 275.42 nM 6.56 Displacement of [3H]LSD from 5-HT6 receptor (unknown origin) 24365159
5-hydroxytryptamine receptor 1A Ki = 375.0 nM 6.43 Displacement of [3H]WAY100635 from 5-HT1A receptor (unknown origin) 24365159
5-hydroxytryptamine receptor 1A Ki = 371.54 nM 6.43 Displacement of [3H]WAY100635 from 5-HT1A receptor (unknown origin) 24365159
Unchecked Ki = 520.0 nM 6.28 Displacement of [3H]DTG from sigma 2 receptor (unknown origin) 24365159
Unchecked Ki = 524.81 nM 6.28 Displacement of [3H]DTG from sigma 2 receptor (unknown origin) 24365159
5-hydroxytryptamine receptor 1B Ki = 715.0 nM 6.15 Displacement of [3H]5-CT from 5-HT1B receptor (unknown origin) 24365159
5-hydroxytryptamine receptor 1B Ki = 707.95 nM 6.15 Displacement of [3H]5-CT from 5-HT1B receptor (unknown origin) 24365159
5-hydroxytryptamine receptor 2A Ki = 736.0 nM 6.13 Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) 24365159
5-hydroxytryptamine receptor 2A Ki = 741.31 nM 6.13 Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) 24365159
Alpha-2C adrenergic receptor Ki = 770.0 nM 6.11 Displacement of [125I]Clonidine from adrenergic alpha2C receptor (unknown origin... 24365159
Alpha-2C adrenergic receptor Ki = 776.25 nM 6.11 Displacement of [125I]Clonidine from adrenergic alpha2C receptor (unknown origin... 24365159

Literature References

PubMed DOI Target Context # Activities
24365159 10.1016/j.bmcl.2013.12.024 Unchecked 2
24365159 10.1016/j.bmcl.2013.12.024 5-hydroxytryptamine receptor 1A 2
24365159 10.1016/j.bmcl.2013.12.024 5-hydroxytryptamine receptor 1B 2
24365159 10.1016/j.bmcl.2013.12.024 5-hydroxytryptamine receptor 1D 2
24365159 10.1016/j.bmcl.2013.12.024 5-hydroxytryptamine receptor 2A 2
24365159 10.1016/j.bmcl.2013.12.024 5-hydroxytryptamine receptor 2B 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(3) dopamine 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 Sodium-dependent noradrenaline transporter 2
24365159 10.1016/j.bmcl.2013.12.024 Sodium-dependent serotonin transporter 1
24365159 10.1016/j.bmcl.2013.12.024 Sodium-dependent dopamine transporter 1
24365159 10.1016/j.bmcl.2013.12.024 Muscarinic acetylcholine receptor M5 1
24365159 10.1016/j.bmcl.2013.12.024 Muscarinic acetylcholine receptor M4 1
24365159 10.1016/j.bmcl.2013.12.024 Muscarinic acetylcholine receptor M3 1
24365159 10.1016/j.bmcl.2013.12.024 Muscarinic acetylcholine receptor M2 1

Data from ChEMBL 36 via Core Engine