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Compound Detail

CHEMBL6310

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COc1ccc2c3c([nH]c2c1)CNCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6310
Phase Preclinical
Structure Type MOL
InChI Key SCIRNASYBOGBOO-UHFFFAOYSA-N
9
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

202.3
MW (Da)
1.82
ALogP
2
HBA
2
HBD
37.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H14N2O
MW 202.26
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness 0.02

Activity Summary

Ki 14 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nischarin
CHEMBL3923
 Ki 7.92 7.92 12.0 1
Unchecked
CHEMBL612545
 Ki 7.92 7.92 12.0 3
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.85 6.85 140.0 1
Alpha-2B adrenergic receptor
CHEMBL266
 Ki 6.85 6.85 140.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 5.86 5.86 1370.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.85 5.85 1400.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 5.76 5.76 1740.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 5.66 5.44 2200.0 3
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 5.05 5.05 8840.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 12.0 nM 7.92 Binding affinity at rat imidazoline receptor I-2 15013009
Unchecked Ki = 12.0 nM 7.92 Displacement of [3H]2-BFI from imidazoline receptor I-2 15013010
Nischarin Ki = 12.0 nM 7.92 Binding affinity towards Imidazoline I2 receptor 14643338
Unchecked Ki = 12.0 nM 7.92 Binding affinity for rat imidazoline I2 receptor from crude P2 membranes 14698196
Alpha-2B adrenergic receptor Ki = 140.0 nM 6.85 Binding affinity at alpha 2B adrenergic receptor of rat. 15013009
Alpha-2B adrenergic receptor Ki = 140.0 nM 6.85 Binding affinity towards Alpha-2B adrenergic receptor 14643338
Alpha-2A adrenergic receptor Ki = 1370.0 nM 5.86 Binding affinity towards alpha-2A-Adrenergic receptor 14643338
5-hydroxytryptamine receptor 7 Ki = 1400.0 nM 5.85 Binding affinity towards 5-hydroxytryptamine 7 receptor 14643338
Alpha-2C adrenergic receptor Ki = 1740.0 nM 5.76 Binding affinity towards Alpha-2C adrenergic receptor 14643338
5-hydroxytryptamine receptor 2A Ki = 2200.0 nM 5.66 Binding affinity for rat 5-hydroxytryptamine 2A receptor using [3H]DOB 14643338
5-hydroxytryptamine receptor 2A Ki = 4620.0 nM 5.33 Binding affinity towards cloned rat 5-hydroxytryptamine 2A receptor by [3H]ketan... 14643338
5-hydroxytryptamine receptor 2A Ki = 4620.0 nM 5.33 Binding affinity towards 5-hydroxytryptamine 2A receptor 14643338
Adrenergic receptor alpha-2 Ki = 8840.0 nM 5.05 Binding affinity at alpha-2 adrenergic receptors of rat. 15013009
Adrenergic receptor alpha-2 Ki = 8840.0 nM 5.05 Binding affinity for rat alpha-2 adrenergic receptor from crude P2 membranes 14698196

Literature References

PubMed DOI Target Context # Activities
14643338 10.1016/j.bmcl.2003.09.027 5-hydroxytryptamine receptor 2A 3
14643338 10.1016/j.bmcl.2003.09.027 Nischarin 2
14643338 10.1016/j.bmcl.2003.09.027 5-hydroxytryptamine receptor 2C 2
14643338 10.1016/j.bmcl.2003.09.027 5-hydroxytryptamine receptor 1B 1
14698196 10.1016/j.bmcl.2003.09.092 Adrenergic receptor alpha-2 1
14643338 10.1016/j.bmcl.2003.09.027 Metabotropic glutamate receptor 1
14643338 10.1016/j.bmcl.2003.09.027 GABA-A receptor; anion channel 1
14643338 10.1016/j.bmcl.2003.09.027 Dopamine receptor 1
14643338 10.1016/j.bmcl.2003.09.027 5-hydroxytryptamine receptor 7 1
14643338 10.1016/j.bmcl.2003.09.027 5-hydroxytryptamine receptor 6 1
14643338 10.1016/j.bmcl.2003.09.027 5-hydroxytryptamine receptor 5A 1
14643338 10.1016/j.bmcl.2003.09.027 Serotonin 3 (5-HT3) receptor 1
14643338 10.1016/j.bmcl.2003.09.027 5-hydroxytryptamine receptor 1D 1
15013009 10.1016/j.bmcl.2003.11.078 Unchecked 1
14643338 10.1016/j.bmcl.2003.09.027 5-hydroxytryptamine receptor 1A 1
15013010 10.1016/j.bmcl.2003.12.033 Unchecked 1
12930153 10.1021/jm030080s 5-hydroxytryptamine receptor 5A 1
15013009 10.1016/j.bmcl.2003.11.078 Alpha-2B adrenergic receptor 1
15013009 10.1016/j.bmcl.2003.11.078 5-hydroxytryptamine receptor 2A 1
15013009 10.1016/j.bmcl.2003.11.078 Adrenergic receptor alpha-2 1

Data from ChEMBL 36 via Core Engine