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Compound Detail

CHEMBL425190

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Cc1ccc2c(OCCN3CCN(Cc4cccc5cccnc45)CC3)cccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL425190
Phase Preclinical
Structure Type MOL
InChI Key RMCSKUADBRROSI-UHFFFAOYSA-N
13
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
4.29
ALogP
5
HBA
0
HBD
41.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C26H28N4O
MW 412.54
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.34

Activity Summary

Ki 17 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 9.1 9.1 0.8 2
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.7 6.7 199.5 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.5 6.5 316.2 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.5 6.5 316.2 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.3 6.3 501.2 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.0 6.0 1000.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.0 6.0 1000.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.9 5.9 1258.9 1
5-hydroxytryptamine receptor 1F
CHEMBL1805
 Ki 5.7 5.7 1995.3 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 5.7 5.7 1995.3 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.5 5.5 3162.3 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.5 5.5 3162.3 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 5.5 5.5 3162.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D Ki = 0.7943 nM 9.1 Displacement of [3H]5HT from human recombinant 5HT1D receptor 18433113
5-hydroxytryptamine receptor 1D Ki = 0.7943 nM 9.1 Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in... 15887956
5-hydroxytryptamine receptor 1B Ki = 199.53 nM 6.7 Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in... 15887956
5-hydroxytryptamine receptor 1B Ki = 199.53 nM 6.7 Displacement of [3H]5HT from human recombinant 5HT1B receptor 18433113
5-hydroxytryptamine receptor 1A Ki = 316.23 nM 6.5 Displacement of [3H]WAY-100635 from human 5-hydroxytryptamine 1A receptor expres... 15887956
Sodium-dependent serotonin transporter Ki = 316.23 nM 6.5 Inhibition of [3H]5-HT binding to serotonin transporter in rat cortical synaptos... 15887956
5-hydroxytryptamine receptor 1A Ki = 316.23 nM 6.5 Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor 18433113
Sodium-dependent serotonin transporter Ki = 316.23 nM 6.5 Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes 18433113
5-hydroxytryptamine receptor 7 Ki = 501.19 nM 6.3 Binding affinity for human 5-hydroxytryptamine 7 receptor 15887956
Alpha-1B adrenergic receptor Ki = 1000.0 nM 6.0 Binding affinity for human alpha-1B adrenergic receptor 15887956
D(3) dopamine receptor Ki = 1000.0 nM 6.0 Binding affinity for human dopamine receptor D3 15887956
5-hydroxytryptamine receptor 2B Ki = 1258.93 nM 5.9 Binding affinity for human 5-hydroxytryptamine 2B receptor 15887956
Beta-2 adrenergic receptor Ki = 1995.26 nM 5.7 Binding affinity for human beta-2 adrenergic receptor 15887956
5-hydroxytryptamine receptor 1F Ki = 1995.26 nM 5.7 Binding affinity for human 5-hydroxytryptamine 1F receptor 15887956
5-hydroxytryptamine receptor 2C Ki = 3162.28 nM 5.5 Binding affinity for human 5-hydroxytryptamine 2C receptor 15887956
5-hydroxytryptamine receptor 5A Ki = 3162.28 nM 5.5 Binding affinity for human 5-hydroxytryptamine 5A receptor 15887956
D(2) dopamine receptor Ki = 3162.28 nM 5.5 Binding affinity for human dopamine receptor D2 15887956

Literature References

PubMed DOI Target Context # Activities
18433113 10.1021/jm8001444 5-hydroxytryptamine receptor 1A 2
15887956 10.1021/jm049039v 5-hydroxytryptamine receptor 1D 2
15887956 10.1021/jm049039v 5-hydroxytryptamine receptor 1A 2
15887956 10.1021/jm049039v 5-hydroxytryptamine receptor 1B 2
15887956 10.1021/jm049039v D(4) dopamine receptor 1
18433113 10.1021/jm8001444 Sodium-dependent serotonin transporter 1
15887956 10.1021/jm049039v 5-hydroxytryptamine receptor 2B 1
15887956 10.1021/jm049039v 5-hydroxytryptamine receptor 2A 1
15887956 10.1021/jm049039v 5-hydroxytryptamine receptor 1F 1
15887956 10.1021/jm049039v 5-hydroxytryptamine receptor 1E 1
15887956 10.1021/jm049039v Serotonin 1 receptors; 5-HT1B & 5-HT1D 1
15887956 10.1021/jm049039v Sodium-dependent serotonin transporter 1
15887956 10.1021/jm049039v D(3) dopamine receptor 1
15887956 10.1021/jm049039v D(2) dopamine receptor 1
15887956 10.1021/jm049039v Beta-2 adrenergic receptor 1
15887956 10.1021/jm049039v Alpha-1B adrenergic receptor 1
15887956 10.1021/jm049039v 5-hydroxytryptamine receptor 7 1
15887956 10.1021/jm049039v 5-hydroxytryptamine receptor 6 1
15887956 10.1021/jm049039v 5-hydroxytryptamine receptor 5A 1
15887956 10.1021/jm049039v 5-hydroxytryptamine receptor 4 1

Data from ChEMBL 36 via Core Engine