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Compound Detail

CHEMBL280955

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

Basic Information

ChEMBL ID CHEMBL280955
Phase Preclinical
Structure Type MOL
InChI Key ZRAGXRIXRXDXCR-DZGCQCFKSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

243.3
MW (Da)
2.99
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H21NO
MW 243.35
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.29

Activity Summary

Ki 9 meas. best 7.75
Kd 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 7.75 7.75 18.0 3
D(2) dopamine receptor
CHEMBL339
 Ki 7.6 7.6 25.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.63 6.58 236.0 3
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.63 6.63 236.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Kd 6.6 6.6 251.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 18.0 nM 7.75 In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, exp... 8064801
D(2) dopamine receptor Ki = 18.0 nM 7.75 Binding affinity against [3H]U-86,170-labeled dopamine receptor D2 in cloned CHO... 8097537
D(2) dopamine receptor Ki = 18.0 nM 7.75 Compound was tested for agonistic activity against D2 receptor from cloned CHO c... 8496900
D(2) dopamine receptor Ki = 25.0 nM 7.6 Binding affinity against [3H]raclopride-labeled dopamine receptor D2 in rat stri... 8097537
D(2) dopamine receptor Ki = 25.0 nM 7.6 Compound was tested for antagonistic activity against D2 receptor from rat stria... 8496900
5-hydroxytryptamine receptor 1A Ki = 236.0 nM 6.63 Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT ... 8064801
5-hydroxytryptamine receptor 1A Ki = 236.0 nM 6.63 Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor s... 8097537
5-hydroxytryptamine receptor 1A Ki = 236.0 nM 6.63 Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus... 8496900
5-hydroxytryptamine receptor 1A Kd = 251.19 nM 6.6 Binding affinity to 5HT1A receptor 19754201
5-hydroxytryptamine receptor 1A Ki = 333.0 nM 6.48 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 Rattus norvegicus 4
8097537 10.1021/jm00060a014 D(2) dopamine receptor 3
8496900 10.1021/jm00062a001 D(2) dopamine receptor 3
8064801 10.1021/jm00043a013 D(2) dopamine receptor 2
8064801 10.1021/jm00043a013 Rattus norvegicus 2
8064801 10.1021/jm00043a013 5-hydroxytryptamine receptor 1A 1
8097537 10.1021/jm00060a014 5-hydroxytryptamine receptor 1A 1
7731016 10.1021/jm00008a008 5-hydroxytryptamine receptor 1A 1
8496900 10.1021/jm00062a001 5-hydroxytryptamine receptor 1A 1
19754201 10.1021/jm901096y 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine