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Compound Detail

CHEMBL2164350

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O=C(C1CCCCC1)N(CCN1CCN(c2ccccc2)CC1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2164350
Phase Preclinical
Structure Type MOL
InChI Key QJFWBEXGRNKZIY-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

392.6
MW (Da)
3.82
ALogP
4
HBA
0
HBD
39.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N4O
MW 392.55
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.68

Activity Summary

Ki 9 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.92 8.825 1.2 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.75 6.75 180.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.7 6.7 198.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.61 6.315 246.0 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.49 6.49 327.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.23 6.23 584.0 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.98 5.98 1051.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 1.21 nM 8.92 Displacement of [3H]8-OH-DPAT from human cloned 5-HT1A receptor expressed in CHO... 22738628
5-hydroxytryptamine receptor 1A Ki = 1.85 nM 8.73 Binding affinity to 5HT1A receptor by radioligand binding assay 22738628
5-hydroxytryptamine receptor 2A Ki = 180.0 nM 6.75 Binding affinity to 5HT2A receptor by radioligand binding assay 22738628
5-hydroxytryptamine receptor 7 Ki = 198.0 nM 6.7 Binding affinity to 5HT7 receptor by radioligand binding assay 22738628
D(4) dopamine receptor Ki = 246.0 nM 6.61 Binding affinity to dopamine D4 receptor by radioligand binding assay 22738628
5-hydroxytryptamine receptor 2B Ki = 327.0 nM 6.49 Binding affinity to 5HT2B receptor by radioligand binding assay 22738628
Alpha-1A adrenergic receptor Ki = 584.0 nM 6.23 Binding affinity to adrenergic alpha1A receptor by radioligand binding assay 22738628
D(4) dopamine receptor Ki = 946.0 nM 6.02 Displacement of [3H]-YM-09151-2 from human cloned D4 receptor expressed in Sf9 c... 22738628
Alpha-1B adrenergic receptor Ki = 1051.0 nM 5.98 Binding affinity to adrenergic alpha1B receptor by radioligand binding assay 22738628

Literature References

PubMed DOI Target Context # Activities
22738628 10.1016/j.bmcl.2012.05.119 Unchecked 9
22738628 10.1016/j.bmcl.2012.05.119 5-hydroxytryptamine receptor 1A 6
22738628 10.1016/j.bmcl.2012.05.119 D(4) dopamine receptor 4
22738628 10.1016/j.bmcl.2012.05.119 Sodium-dependent dopamine transporter 1
22738628 10.1016/j.bmcl.2012.05.119 5-hydroxytryptamine receptor 6 1
22738628 10.1016/j.bmcl.2012.05.119 Alpha-2A adrenergic receptor 1
22738628 10.1016/j.bmcl.2012.05.119 No relevant target 1
22738628 10.1016/j.bmcl.2012.05.119 Beta-2 adrenergic receptor 1
22738628 10.1016/j.bmcl.2012.05.119 Beta-1 adrenergic receptor 1
22738628 10.1016/j.bmcl.2012.05.119 Beta-3 adrenergic receptor 1
22738628 10.1016/j.bmcl.2012.05.119 D(1A) dopamine receptor 1
22738628 10.1016/j.bmcl.2012.05.119 D(1B) dopamine receptor 1
22738628 10.1016/j.bmcl.2012.05.119 Histamine H3 receptor 1
22738628 10.1016/j.bmcl.2012.05.119 Muscarinic acetylcholine receptor M1 1
22738628 10.1016/j.bmcl.2012.05.119 Muscarinic acetylcholine receptor M2 1
22738628 10.1016/j.bmcl.2012.05.119 Muscarinic acetylcholine receptor M3 1
22738628 10.1016/j.bmcl.2012.05.119 Muscarinic acetylcholine receptor M4 1
22738628 10.1016/j.bmcl.2012.05.119 Muscarinic acetylcholine receptor M5 1
22738628 10.1016/j.bmcl.2012.05.119 D(2) dopamine receptor 1
22738628 10.1016/j.bmcl.2012.05.119 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine