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Compound Detail

CHEMBL285873

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C=CCN1CC[C@H]2c3cccc(O)c3CC[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL285873
Phase Preclinical
Structure Type MOL
InChI Key MHHLELSXRBTNRD-GXTWGEPZSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

229.3
MW (Da)
2.68
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19NO
MW 229.32
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.72

Activity Summary

Ki 7 meas. best 7.31
Kd 2 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Kd 7.52 7.41 30.0 2
D(2) dopamine receptor
CHEMBL339
 Ki 7.31 7.005 49.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.27 6.4367 54.0 3
D(2) dopamine receptor
CHEMBL217
 Ki 7.12 7.045 75.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Kd = 30.0 nM 7.52 Binding affinity to 5HT1A receptor 19754201
D(2) dopamine receptor Ki = 49.0 nM 7.31 Compound was tested for antagonistic activity against D2 receptor from rat stria... 8496900
5-hydroxytryptamine receptor 1A Kd = 50.12 nM 7.3 Binding affinity to 5HT1A receptor 19754201
5-hydroxytryptamine receptor 1A Ki = 54.0 nM 7.27 Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus... 8496900
D(2) dopamine receptor Ki = 75.0 nM 7.12 Binding affinity against [3H]U-86,170-labeled dopamine receptor D2 in cloned CHO... 8097537
D(2) dopamine receptor Ki = 108.0 nM 6.97 Compound was tested for agonistic activity against D2 receptor from cloned CHO c... 8496900
D(2) dopamine receptor Ki = 198.0 nM 6.7 Binding affinity against [3H]raclopride-labeled dopamine receptor D2 in rat stri... 8097537
5-hydroxytryptamine receptor 1A Ki = 923.0 nM 6.04 Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor s... 8097537
5-hydroxytryptamine receptor 1A Ki = 1000.0 nM 6.0 Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocam... 7731016

Literature References

PubMed DOI Target Context # Activities
8097537 10.1021/jm00060a014 Mus musculus 12
8097537 10.1021/jm00060a014 D(2) dopamine receptor 3
8496900 10.1021/jm00062a001 D(2) dopamine receptor 3
8097537 10.1021/jm00060a014 Rattus norvegicus 2
19754201 10.1021/jm901096y 5-hydroxytryptamine receptor 1A 2
8097537 10.1021/jm00060a014 5-hydroxytryptamine receptor 1A 1
8496900 10.1021/jm00062a001 5-hydroxytryptamine receptor 1A 1
7731016 10.1021/jm00008a008 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine