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Compound Detail

CHEMBL285066

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O=C1C2CCCN2C(=O)CN1CN1CCN(c2cccc3ccccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL285066
Phase Preclinical
Structure Type MOL
InChI Key CTZWGZSINBFHFD-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
1.75
ALogP
4
HBA
0
HBD
47.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N4O2
MW 378.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.99

Activity Summary

Ki 6 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.39 8.28 4.1 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.87 7.87 13.5 1
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 7.0 7.0 100.9 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.72 6.72 192.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.01 6.01 976.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 4.1 nM 8.39 Binding affinity towards 5-HT 1A receptor in rat cerebral cortex membranes using... 12668005
5-hydroxytryptamine receptor 1A Ki = 6.7 nM 8.17 In vitro inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor ... 15801844
5-hydroxytryptamine receptor 2A Ki = 13.5 nM 7.87 Binding affinity towards 5-HT 2A receptor in rat cerebral frontal cortex membran... 12668005
5-hydroxytryptamine receptor 7 Ki = 100.9 nM 7.0 Binding affinity towards 5-HT 7 receptor in rat hypothalamus membranes using [3H... 12668005
D(2) dopamine receptor Ki = 192.0 nM 6.72 Binding affinity towards dopamine D2 receptor in rat striatum membranes using [3... 12668005
Sodium-dependent serotonin transporter Ki = 976.3 nM 6.01 Binding affinity towards 5-HT transporter in rat cerebral cortex membranes using... 12668005

Literature References

PubMed DOI Target Context # Activities
12668005 10.1016/s0960-894x(03)00160-4 5-hydroxytryptamine receptor 1A 1
12668005 10.1016/s0960-894x(03)00160-4 Adrenergic receptor alpha-1 1
12668005 10.1016/s0960-894x(03)00160-4 5-hydroxytryptamine receptor 2A 1
12668005 10.1016/s0960-894x(03)00160-4 5-hydroxytryptamine receptor 4 1
12668005 10.1016/s0960-894x(03)00160-4 5-hydroxytryptamine receptor 7 1
12668005 10.1016/s0960-894x(03)00160-4 Sodium-dependent serotonin transporter 1
12668005 10.1016/s0960-894x(03)00160-4 D(2) dopamine receptor 1
12668005 10.1016/s0960-894x(03)00160-4 GABA-A receptor; anion channel 1
15801844 10.1021/jm048999e 5-hydroxytryptamine receptor 1A 1
15801844 10.1021/jm048999e Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine