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Compound Detail

CHEMBL13866

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C[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13866
Phase Preclinical
Structure Type MOL
InChI Key VLMZMRDOMOGGFA-WDBKCZKBSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

240.3
MW (Da)
3.15
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H20N2
MW 240.35
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 1.25

Activity Summary

IC50 9 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2093864
 IC50 6.75 6.75 180.0 1
D(2) dopamine receptor
CHEMBL339
 IC50 6.6 6.6 250.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 6.58 6.58 260.0 1
Serotonin 1 (5-HT1) receptor
CHEMBL2095159
 IC50 6.44 6.44 360.0 1
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 IC50 6.36 6.07 440.0 2
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 5.55 5.55 2790.0 1
D(2) dopamine receptor
CHEMBL3998
 IC50 5.38 5.38 4180.0 1
D(1A) dopamine receptor
CHEMBL265
 IC50 5.36 5.36 4340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 IC50 = 180.0 nM 6.75 Displacement of [3H]yohimbine from Alpha-2 adrenergic receptor in rat frontal co... 9871719
D(2) dopamine receptor IC50 = 250.0 nM 6.6 Displacement of [3H]spiroperidol from D2 receptor in rat striatum 9871719
5-hydroxytryptamine receptor 1A IC50 = 260.0 nM 6.58 Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippoc... 9871719
Serotonin 1 (5-HT1) receptor IC50 = 360.0 nM 6.44 Binding affinity towards 5-hydroxytryptamine 1 receptor using [3H]5-HT as a radi... 2456389
Serotonin 2 (5-HT2) receptor IC50 = 440.0 nM 6.36 Binding affinity at 5-hydroxytryptamine 2 receptor from rat frontal cortex homog... 2456389
Serotonin 2 (5-HT2) receptor IC50 = 1670.0 nM 5.78 Displacement of [3H]ketanserin from 5-hydroxytryptamine 2 receptor in rat pre fr... 9871719
Adrenergic receptor alpha-1 IC50 = 2790.0 nM 5.55 Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in rat frontal cor... 9871719
D(2) dopamine receptor IC50 = 4180.0 nM 5.38 Competition in vitro with the dopamine receptor D2 antagonist [3H]spiperone, for... 8096548
D(1A) dopamine receptor IC50 = 4340.0 nM 5.36 Displacement of [3H]SCH-23390 from D1 receptor in rat striatum 9871719

Literature References

PubMed DOI Target Context # Activities
8096548 10.1021/jm00059a017 D(2) dopamine receptor 1
8096548 10.1021/jm00059a017 Rattus norvegicus 1
2456389 10.1021/jm00403a007 Serotonin 1 (5-HT1) receptor 1
2456389 10.1021/jm00403a007 Serotonin 2 (5-HT2) receptor 1
2456389 10.1021/jm00403a007 Unchecked 1
9871719 10.1016/s0960-894x(98)00166-8 Adrenergic receptor alpha-1 1
9871719 10.1016/s0960-894x(98)00166-8 Adrenergic receptor alpha-2 1
9871719 10.1016/s0960-894x(98)00166-8 D(1A) dopamine receptor 1
9871719 10.1016/s0960-894x(98)00166-8 D(2) dopamine receptor 1
9871719 10.1016/s0960-894x(98)00166-8 5-hydroxytryptamine receptor 1A 1
9871719 10.1016/s0960-894x(98)00166-8 Serotonin 2 (5-HT2) receptor 1

Data from ChEMBL 36 via Core Engine