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Compound Detail

CHEMBL522708

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Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCS5(=O)=O)c4)CC3)cccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL522708
Phase Preclinical
Structure Type MOL
InChI Key WQRVLZPCOXHNAI-UHFFFAOYSA-N
13
Targets
13
Activities
1
Assay Types
3
PK Parameters
19
Publications
0
Known Names

Molecular Properties

479.6
MW (Da)
4.42
ALogP
5
HBA
0
HBD
62.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33N3O3S
MW 479.65
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.47

Activity Summary

Ki 13 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 8.8 8.8 1.6 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.1 8.1 7.9 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 7.9 7.9 12.6 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.8 7.8 15.8 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.8 6.8 158.5 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.4 6.4 398.1 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.3 6.3 501.2 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.1 6.1 794.3 1
5-hydroxytryptamine receptor 1F
CHEMBL1805
 Ki 6.0 6.0 1000.0 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 5.8 5.8 1584.9 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 5.8 5.8 1584.9 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 5.8 5.8 1584.9 1
5-hydroxytryptamine receptor 4
CHEMBL1875
 Ki 5.1 5.1 7943.3 1

Pharmacokinetic Data

Parameter Value Units Species
CL 39.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 287.0 ng/g Rattus norvegicus
T1/2 0.9 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D Ki = 1.585 nM 8.8 Displacement of [3H]5HT from human recombinant 5HT1D receptor 18433113
5-hydroxytryptamine receptor 1A Ki = 7.943 nM 8.1 Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor 18433113
5-hydroxytryptamine receptor 1B Ki = 12.59 nM 7.9 Displacement of [3H]5HT from human recombinant 5HT1B receptor 18433113
5-hydroxytryptamine receptor 7 Ki = 15.85 nM 7.8 Displacement of radioligand from human cloned 5HT7 receptor 18433113
Alpha-1B adrenergic receptor Ki = 158.49 nM 6.8 Displacement of radioligand from human cloned adrenergic Alpha-1B receptor 18433113
Sodium-dependent serotonin transporter Ki = 398.11 nM 6.4 Displacement of radioligand from human cloned SERT 18433113
D(2) dopamine receptor Ki = 501.19 nM 6.3 Displacement of radioligand from human cloned dopamine D2 receptor 18433113
Sodium-dependent serotonin transporter Ki = 794.33 nM 6.1 Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes 18433113
5-hydroxytryptamine receptor 1F Ki = 1000.0 nM 6.0 Displacement of radioligand from human cloned 5HT1F receptor 18433113
5-hydroxytryptamine receptor 5A Ki = 1584.89 nM 5.8 Displacement of radioligand from human cloned 5HT5A receptor 18433113
5-hydroxytryptamine receptor 6 Ki = 1584.89 nM 5.8 Displacement of radioligand from human cloned 5HT6 receptor 18433113
Beta-2 adrenergic receptor Ki = 1584.89 nM 5.8 Displacement of radioligand from human cloned adrenergic beta2 receptor 18433113
5-hydroxytryptamine receptor 4 Ki = 7943.28 nM 5.1 Displacement of radioligand from human cloned 5HT4 receptor 18433113

Literature References

PubMed DOI Target Context # Activities
18433113 10.1021/jm8001444 Rattus norvegicus 4
18433113 10.1021/jm8001444 Unchecked 3
18433113 10.1021/jm8001444 5-hydroxytryptamine receptor 1B 2
18433113 10.1021/jm8001444 Sodium-dependent serotonin transporter 2
18433113 10.1021/jm8001444 5-hydroxytryptamine receptor 1D 2
18433113 10.1021/jm8001444 5-hydroxytryptamine receptor 1A 2
18433113 10.1021/jm8001444 ADMET 1
18433113 10.1021/jm8001444 5-hydroxytryptamine receptor 1E 1
18433113 10.1021/jm8001444 5-hydroxytryptamine receptor 1F 1
18433113 10.1021/jm8001444 5-hydroxytryptamine receptor 2A 1
18433113 10.1021/jm8001444 5-hydroxytryptamine receptor 2B 1
18433113 10.1021/jm8001444 5-hydroxytryptamine receptor 2C 1
18433113 10.1021/jm8001444 5-hydroxytryptamine receptor 4 1
18433113 10.1021/jm8001444 5-hydroxytryptamine receptor 5A 1
18433113 10.1021/jm8001444 5-hydroxytryptamine receptor 6 1
18433113 10.1021/jm8001444 5-hydroxytryptamine receptor 7 1
18433113 10.1021/jm8001444 D(2) dopamine receptor 1
18433113 10.1021/jm8001444 Alpha-1B adrenergic receptor 1
18433113 10.1021/jm8001444 Beta-2 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine