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Compound Detail

CHEMBL65196

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CCCN(CCC)C1CCc2ccc3[nH]ccc3c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL65196
Phase Preclinical
Structure Type MOL
InChI Key GKDJCOLVXBCNNK-UHFFFAOYSA-N
5
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

270.4
MW (Da)
4.15
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H26N2
MW 270.42
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.46

Activity Summary

Ki 14 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.48 8.2 3.3 4
D(2) dopamine receptor
CHEMBL339
 Ki 7.82 7.315 15.0 4
D(3) dopamine receptor
CHEMBL3138
 Ki 7.43 7.43 37.0 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 7.41 7.405 39.0 2
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.46 6.46 349.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 3.3 nM 8.48 In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A recept... 7783153
5-hydroxytryptamine receptor 1A Ki = 3.3 nM 8.48 Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, usin... 7783152
5-hydroxytryptamine receptor 1A Ki = 12.0 nM 7.92 In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH... 8340910
5-hydroxytryptamine receptor 1A Ki = 12.0 nM 7.92 Displacement of the radioligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A recept... 7932553
D(2) dopamine receptor Ki = 15.0 nM 7.82 Binding affinity rat Dopamine receptor D2 expressed in CHO-K1 cells by [3H]U-861... 7783153
D(2) dopamine receptor Ki = 15.0 nM 7.82 Binding affinity against Dopamine receptor D2 expressed in CHO-K1 cells, using [... 7783152
D(3) dopamine receptor Ki = 37.0 nM 7.43 In vitro binding affinity against cloned mammalian Dopamine receptor D3 expresse... 7783153
D(3) dopamine receptor Ki = 37.0 nM 7.43 Binding affinity against Dopamine receptor D3 expressed in CHO-K1 cells, using [... 7783152
5-hydroxytryptamine receptor 1D Ki = 39.0 nM 7.41 In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D recept... 7783153
5-hydroxytryptamine receptor 1D Ki = 40.0 nM 7.4 Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-... 7783152
D(2) dopamine receptor Ki = 156.0 nM 6.81 Displacement of [3H]spiperone from dopamine receptor D2 8340910
D(2) dopamine receptor Ki = 156.0 nM 6.81 Displacement of the radioligand [3H]spiperone from D2 receptor 7932553
5-hydroxytryptamine receptor 1B Ki = 349.0 nM 6.46 In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D recept... 7783153
5-hydroxytryptamine receptor 1B Ki = 349.0 nM 6.46 Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K... 7783152

Literature References

PubMed DOI Target Context # Activities
8340910 10.1021/jm00067a002 Rattus norvegicus 7
7783152 10.1021/jm00012a021 Rattus norvegicus 6
2570151 10.1021/jm00129a017 D(2) dopamine receptor 2
3084784 10.1021/jm00155a011 Rattus norvegicus 2
8340910 10.1021/jm00067a002 D(2) dopamine receptor 1
7783152 10.1021/jm00012a021 D(3) dopamine receptor 1
7783152 10.1021/jm00012a021 D(2) dopamine receptor 1
7783152 10.1021/jm00012a021 5-hydroxytryptamine receptor 1B 1
7783152 10.1021/jm00012a021 5-hydroxytryptamine receptor 1D 1
7783152 10.1021/jm00012a021 5-hydroxytryptamine receptor 1A 1
7932553 10.1021/jm00046a010 Rattus norvegicus 1
7932553 10.1021/jm00046a010 D(2) dopamine receptor 1
7932553 10.1021/jm00046a010 5-hydroxytryptamine receptor 1A 1
8340910 10.1021/jm00067a002 5-hydroxytryptamine receptor 1A 1
7783153 10.1021/jm00012a022 5-hydroxytryptamine receptor 1A 1
3084784 10.1021/jm00155a011 Mus musculus 1
3084784 10.1021/jm00155a011 Dopamine receptor 1
7783153 10.1021/jm00012a022 5-hydroxytryptamine receptor 1B 1
7783153 10.1021/jm00012a022 5-hydroxytryptamine receptor 1D 1
7783153 10.1021/jm00012a022 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine