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Compound Detail

CHEMBL304426

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CCCN(CCC)C1CCc2ccc3[nH]cc(C=O)c3c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL304426
Phase Preclinical
Structure Type MOL
InChI Key DSEPKSLFXGYPIU-UHFFFAOYSA-N
6
Targets
16
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
3.96
ALogP
2
HBA
1
HBD
36.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26N2O
MW 298.43
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.16

Activity Summary

Ki 15 meas. best 9.7
IC50 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 9.7 9.376 0.2 5
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 8.92 8.92 1.2 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.92 8.92 1.2 1
D(2) dopamine receptor
CHEMBL339
 Ki 7.4 7.208 40.0 5
D(3) dopamine receptor
CHEMBL3138
 Ki 7.16 7.16 70.0 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.76 6.76 173.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.44 6.44 364.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.2 nM 9.7 In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A recept... 7783153
5-hydroxytryptamine receptor 1A Ki = 0.2 nM 9.7 In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-O... 8340910
5-hydroxytryptamine receptor 1A Ki = 0.2 nM 9.7 Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, usin... 7783152
5-hydroxytryptamine receptor 1A IC50 = 1.2 nM 8.92 Inhibition of 5-HT1A receptor (unknown origin) 35939391
5-hydroxytryptamine receptor 1A Ki = 1.2 nM 8.92 Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition cons... 35939391
5-hydroxytryptamine receptor 1A Ki = 1.3 nM 8.89 In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH... 8340910
5-hydroxytryptamine receptor 1A Ki = 1.3 nM 8.89 Displacement of the radioligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A recept... 7932553
D(2) dopamine receptor Ki = 40.0 nM 7.4 In vitro binding affinity against cloned mammalian Dopamine receptor D2 expresse... 7783153
D(2) dopamine receptor Ki = 40.0 nM 7.4 In vitro binding affinity against dopamine receptor D2 using [3H]-Raclopride as ... 8340910
D(2) dopamine receptor Ki = 40.0 nM 7.4 Binding affinity against Dopamine receptor D2 from CHO-K1 cells, using [3H]U-86,... 7783152
D(3) dopamine receptor Ki = 70.0 nM 7.16 In vitro binding affinity against cloned mammalian Dopamine receptor D3 expresse... 7783153
D(3) dopamine receptor Ki = 70.0 nM 7.16 Binding affinity against Dopamine receptor D3 from CHO-K1 cells, using [3H]spipe... 7783152
D(2) dopamine receptor Ki = 120.0 nM 6.92 Displacement of [3H]spiperone from dopamine receptor D2 8340910
D(2) dopamine receptor Ki = 120.0 nM 6.92 Displacement of the radioligand [3H]spiperone from D2 receptor 7932553
5-hydroxytryptamine receptor 1D Ki = 173.0 nM 6.76 Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-... 7783152
5-hydroxytryptamine receptor 1B Ki = 364.0 nM 6.44 Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K... 7783152

Literature References

PubMed DOI Target Context # Activities
7932553 10.1021/jm00046a010 Rattus norvegicus 12
8340910 10.1021/jm00067a002 Rattus norvegicus 7
7783152 10.1021/jm00012a021 Rattus norvegicus 6
35939391 10.1021/acs.jmedchem.2c00633 5-hydroxytryptamine receptor 1A 2
8340910 10.1021/jm00067a002 D(2) dopamine receptor 2
8340910 10.1021/jm00067a002 5-hydroxytryptamine receptor 1A 2
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 D(2) dopamine receptor 1
7783153 10.1021/jm00012a022 5-hydroxytryptamine receptor 1A 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