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Compound Detail

CHEMBL3752576

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C=CCN(CC=C)CCc1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3752576
Phase Preclinical
Structure Type MOL
InChI Key LQEATNFJCMVKAC-UHFFFAOYSA-N
20
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

240.3
MW (Da)
3.38
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20N2
MW 240.35
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.66

Activity Summary

Ki 20 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.21 7.21 61.7 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.0 7.0 100.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.0 7.0 100.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.91 6.91 123.0 1
Histamine H1 receptor
CHEMBL231
 Ki 6.9 6.9 125.9 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.82 6.82 151.4 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.52 6.52 302.0 1
Unchecked
CHEMBL612545
 Ki 6.45 6.45 354.8 1
5-hydroxytryptamine receptor 1E
CHEMBL2182
 Ki 6.42 6.42 380.2 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.41 6.41 389.1 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.17 6.17 676.1 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.16 6.16 691.8 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.15 6.15 708.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.05 6.05 891.2 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.0 6.0 1000.0 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.9 5.9 1258.9 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.9 5.9 1258.9 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 5.78 5.78 1659.6 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 5.76 5.76 1737.8 1
Kappa-type opioid receptor
CHEMBL237
 Ki 5.61 5.61 2454.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Ki = 61.66 nM 7.21 Binding affinity to 5-HT 2B (unknown origin) by competition binding assay 26739781
Sigma non-opioid intracellular receptor 1 Ki = 100.0 nM 7.0 Binding affinity to sigma 1 receptor (unknown origin) by competition binding ass... 26739781
5-hydroxytryptamine receptor 1A Ki = 100.0 nM 7.0 Binding affinity to 5-HT 1A (unknown origin) by competition binding assay 26739781
Alpha-2A adrenergic receptor Ki = 123.03 nM 6.91 Binding affinity to alpha-2A adrenergic receptor (unknown origin) by competition... 26739781
Histamine H1 receptor Ki = 125.89 nM 6.9 Binding affinity to histamine H1 receptor (unknown origin) by competition bindin... 26739781
Sodium-dependent serotonin transporter Ki = 151.36 nM 6.82 Binding affinity to SERT (unknown origin) by competition binding assay 26739781
Alpha-2B adrenergic receptor Ki = 302.0 nM 6.52 Binding affinity to alpha-2B adrenergic receptor (unknown origin) by competition... 26739781
Unchecked Ki = 354.81 nM 6.45 Binding affinity to sigma 2 receptor (unknown origin) by competition binding ass... 26739781
5-hydroxytryptamine receptor 1E Ki = 380.19 nM 6.42 Binding affinity to 5-HT 1E (unknown origin) by competition binding assay 26739781
5-hydroxytryptamine receptor 2C Ki = 389.05 nM 6.41 Binding affinity to 5-HT 2C (unknown origin) by competition binding assay 26739781
D(3) dopamine receptor Ki = 676.08 nM 6.17 Binding affinity to D3 dopamine receptor (unknown origin) by competition binding... 26739781
5-hydroxytryptamine receptor 1D Ki = 691.83 nM 6.16 Binding affinity to 5-HT 1D (unknown origin) by competition binding assay 26739781
5-hydroxytryptamine receptor 2A Ki = 707.95 nM 6.15 Binding affinity to 5-HT 2A (unknown origin) by competition binding assay 26739781
Alpha-2C adrenergic receptor Ki = 891.25 nM 6.05 Binding affinity to alpha-2C adrenergic receptor (unknown origin) by competition... 26739781
Sodium-dependent noradrenaline transporter Ki = 1000.0 nM 6.0 Binding affinity to NET (unknown origin) by competition binding assay 26739781
Sodium-dependent dopamine transporter Ki = 1258.93 nM 5.9 Binding affinity to DAT (unknown origin) by competition binding assay 26739781
Alpha-1B adrenergic receptor Ki = 1258.93 nM 5.9 Binding affinity to alpha-1B adrenergic receptor (unknown origin) by competition... 26739781
Alpha-1A adrenergic receptor Ki = 1659.59 nM 5.78 Binding affinity to alpha-1A adrenergic receptor (unknown origin) by competition... 26739781
5-hydroxytryptamine receptor 6 Ki = 1737.8 nM 5.76 Binding affinity to 5-HT 6 (unknown origin) by competition binding assay 26739781
Kappa-type opioid receptor Ki = 2454.71 nM 5.61 Binding affinity to kappa type opioid receptor (unknown origin) by competition b... 26739781

Literature References

PubMed DOI Target Context # Activities
26739781 10.1016/j.bmcl.2015.12.053 5-hydroxytryptamine receptor 2B 2
26739781 10.1016/j.bmcl.2015.12.053 5-hydroxytryptamine receptor 2A 2
26739781 10.1016/j.bmcl.2015.12.053 Alpha-2A adrenergic receptor 2
26739781 10.1016/j.bmcl.2015.12.053 Alpha-2B adrenergic receptor 2
26739781 10.1016/j.bmcl.2015.12.053 5-hydroxytryptamine receptor 1D 2
26739781 10.1016/j.bmcl.2015.12.053 Histamine H1 receptor 2
26739781 10.1016/j.bmcl.2015.12.053 5-hydroxytryptamine receptor 1A 2
26739781 10.1016/j.bmcl.2015.12.053 5-hydroxytryptamine receptor 1E 2
26739781 10.1016/j.bmcl.2015.12.053 Sigma non-opioid intracellular receptor 1 2
26739781 10.1016/j.bmcl.2015.12.053 5-hydroxytryptamine receptor 2C 2
26739781 10.1016/j.bmcl.2015.12.053 5-hydroxytryptamine receptor 6 2
26739781 10.1016/j.bmcl.2015.12.053 Alpha-2C adrenergic receptor 2
26739781 10.1016/j.bmcl.2015.12.053 Kappa-type opioid receptor 2
26739781 10.1016/j.bmcl.2015.12.053 Unchecked 2
26739781 10.1016/j.bmcl.2015.12.053 Sodium-dependent serotonin transporter 1
26739781 10.1016/j.bmcl.2015.12.053 5-hydroxytryptamine receptor 1B 1
26739781 10.1016/j.bmcl.2015.12.053 Sodium-dependent noradrenaline transporter 1
26739781 10.1016/j.bmcl.2015.12.053 Sodium-dependent dopamine transporter 1
26739781 10.1016/j.bmcl.2015.12.053 Histamine H3 receptor 1
26739781 10.1016/j.bmcl.2015.12.053 5-hydroxytryptamine receptor 7 1

Data from ChEMBL 36 via Core Engine