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Compound Detail

CHEMBL302172

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CCCN(CCC)[C@@H]1CCc2ccc3[nH]ccc3c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL302172
Phase Preclinical
Structure Type MOL
InChI Key GKDJCOLVXBCNNK-OAHLLOKOSA-N
5
Targets
14
Activities
1
Assay Types
0
PK Parameters
18
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 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.28 8.215 5.2 4
D(2) dopamine receptor
CHEMBL339
 Ki 8.13 7.565 7.4 4
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 7.8 7.8 16.0 2
D(3) dopamine receptor
CHEMBL3138
 Ki 7.52 7.52 30.0 2
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.86 6.86 139.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 5.2 nM 8.28 In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A recept... 7783153
5-hydroxytryptamine receptor 1A Ki = 5.2 nM 8.28 Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, usin... 7783152
5-hydroxytryptamine receptor 1A Ki = 7.0 nM 8.15 In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH... 8340910
5-hydroxytryptamine receptor 1A Ki = 7.0 nM 8.15 Displacement of the radioligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A recept... 7932553
D(2) dopamine receptor Ki = 7.4 nM 8.13 Binding affinity rat Dopamine receptor D2 expressed in CHO-K1 cells by [3H]U-861... 7783153
D(2) dopamine receptor Ki = 7.4 nM 8.13 Binding affinity against Dopamine receptor D2 expressed in CHO-K1 cells, using [... 7783152
5-hydroxytryptamine receptor 1D Ki = 16.0 nM 7.8 In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D recept... 7783153
5-hydroxytryptamine receptor 1D Ki = 16.0 nM 7.8 Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-... 7783152
D(3) dopamine receptor Ki = 30.0 nM 7.52 In vitro binding affinity against cloned mammalian Dopamine receptor D3 expresse... 7783153
D(3) dopamine receptor Ki = 30.0 nM 7.52 Binding affinity against Dopamine receptor D3 expressed in CHO-K1 cells, using [... 7783152
D(2) dopamine receptor Ki = 100.0 nM 7.0 Displacement of [3H]spiperone from dopamine receptor D2 8340910
D(2) dopamine receptor Ki = 100.0 nM 7.0 Displacement of the radioligand [3H]spiperone from D2 receptor 7932553
5-hydroxytryptamine receptor 1B Ki = 139.0 nM 6.86 In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D recept... 7783153
5-hydroxytryptamine receptor 1B Ki = 139.0 nM 6.86 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
7783153 10.1021/jm00012a022 Rattus norvegicus 6
7932553 10.1021/jm00046a010 5-hydroxytryptamine receptor 1A 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
7783153 10.1021/jm00012a022 5-hydroxytryptamine receptor 1A 1
8340910 10.1021/jm00067a002 5-hydroxytryptamine receptor 1A 1
8340910 10.1021/jm00067a002 D(2) 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
7783153 10.1021/jm00012a022 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine