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Compound Detail

CHEMBL284586

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CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL284586
Phase Preclinical
Structure Type MOL
InChI Key PYONGVUMQJAWOL-OAHLLOKOSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

247.3
MW (Da)
3.34
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N
MW 247.34
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 1.08

Activity Summary

Ki 8 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 8.37 8.23 4.3 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.39 7.39 40.7 3
D(2) dopamine receptor
CHEMBL217
 Ki 7.08 7.08 83.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 4.3 nM 8.37 Displacement of [3H]5-HT from rat 5-HT7 assessed as inhibition constant 37172474
5-hydroxytryptamine receptor 7 Ki = 6.9 nM 8.16 Binding affinity against Rat 5-hydroxytryptamine 7 receptor using [3H]5-HT 10753471
5-hydroxytryptamine receptor 7 Ki = 6.9 nM 8.16 In vitro binding affinity towards cloned rat 5-hydroxytryptamine 7 receptor usin... 11212112
5-hydroxytryptamine receptor 1A Ki = 40.7 nM 7.39 Binding affinity was measured on cloned Human 5-hydroxytryptamine 1A receptor wh... 10753471
5-hydroxytryptamine receptor 1A Ki = 40.7 nM 7.39 In vitro binding affinity towards cloned human 5-hydroxytryptamine 1A receptor e... 11212112
5-hydroxytryptamine receptor 1A Ki = 40.7 nM 7.39 Displacement of [3H]8-OH-DPAT from human 5-HT1A assessed as inhibition constant 37172474
D(2) dopamine receptor Ki = 83.2 nM 7.08 Binding affinity was measured on cloned Human D2A Receptor which is labeled by [... 10753471
D(2) dopamine receptor Ki = 83.2 nM 7.08 In vitro binding affinity towards cloned human Dopamine receptor D2A using [3H]-... 11212112

Literature References

PubMed DOI Target Context # Activities
10753471 10.1021/jm9911433 5-hydroxytryptamine receptor 7 1
10753471 10.1021/jm9911433 5-hydroxytryptamine receptor 1A 1
10753471 10.1021/jm9911433 D(2) dopamine receptor 1
11212112 10.1016/s0960-894x(00)00655-7 5-hydroxytryptamine receptor 7 1
11212112 10.1016/s0960-894x(00)00655-7 5-hydroxytryptamine receptor 1A 1
11212112 10.1016/s0960-894x(00)00655-7 D(2) dopamine receptor 1
37172474 10.1016/j.ejmech.2023.115414 5-hydroxytryptamine receptor 7 1
37172474 10.1016/j.ejmech.2023.115414 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine