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Compound Detail

CHEMBL11760

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CCCN(CCC)C1CCc2cccc(OC)c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11760
Phase Preclinical
Structure Type MOL
InChI Key SPOMVKJPPZWHRF-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

261.4
MW (Da)
3.67
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.77
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 C17H27NO
MW 261.41
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.52

Activity Summary

Ki 10 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.89 8.6283 1.3 6
D(2) dopamine receptor
CHEMBL339
 Ki 6.8 6.8 160.0 1
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 6.55 6.035 280.0 2
5-hydroxytryptamine receptor 1B
CHEMBL3459
 Ki 5.4 5.4 3970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 1.3 nM 8.89 Binding affinity towards 5-hydroxytryptamine 1A receptor 2965244
5-hydroxytryptamine receptor 1A Ki = 1.3 nM 8.89 Binding affinity at [3H]8-OH-DPAT-Labeled 5-hydroxytryptamine 1A receptor sites ... 2521252
5-hydroxytryptamine receptor 1A Ki = 1.3 nM 8.89 Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in rat hippocampal membranes 28244748
5-hydroxytryptamine receptor 1A Ki = 2.63 nM 8.58 Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r... 8568799
5-hydroxytryptamine receptor 1A Ki = 3.05 nM 8.52 Displacement of [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A recept... -
5-hydroxytryptamine receptor 1A Ki = 10.0 nM 8.0 Binding affinity against 5-hydroxytryptamine 1A receptor in homogenated rat brai... 8230131
D(2) dopamine receptor Ki = 160.0 nM 6.8 Binding affinity against dopamine receptor D2 in homogenated rat brain tissue, u... 8230131
Serotonin 2 (5-HT2) receptor Ki = 280.0 nM 6.55 Binding affinity towards 5-hydroxytryptamine 2 receptor using [3H]- 1-(4-bromo-2... 2965244
Serotonin 2 (5-HT2) receptor Ki = 3050.0 nM 5.52 Binding affinity towards 5-hydroxytryptamine 2 receptor using [3H]- ketanserin a... 2965244
5-hydroxytryptamine receptor 1B Ki = 3970.0 nM 5.4 Binding affinity against 5-hydroxytryptamine 1B receptor in rat striatal membran... -

Literature References

PubMed DOI Target Context # Activities
8230131 10.1021/jm00074a022 Dopamine receptor 6
8230131 10.1021/jm00074a022 Unchecked 6
2967374 10.1021/jm00401a005 Rattus norvegicus 5
2965244 10.1021/jm00399a031 Serotonin 2 (5-HT2) receptor 2
2521252 10.1021/jm00121a045 5-hydroxytryptamine receptor 1A 2
2965244 10.1021/jm00399a031 5-hydroxytryptamine receptor 1A 1
2965244 10.1021/jm00399a031 5-hydroxytryptamine receptor 1B 1
2965244 10.1021/jm00399a031 Rattus norvegicus 1
- 10.1016/S0960-894X(01)81009-X 5-hydroxytryptamine receptor 1A 1
- 10.1016/S0960-894X(01)81009-X 5-hydroxytryptamine receptor 1B 1
8230131 10.1021/jm00074a022 D(2) dopamine receptor 1
8230131 10.1021/jm00074a022 5-hydroxytryptamine receptor 1A 1
8568799 10.1021/jm950410b 5-hydroxytryptamine receptor 1A 1
28244748 10.1021/acs.jmedchem.7b00085 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine