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Compound Detail

CHEMBL11363

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C=CCN1CC[C@@H]2Cc3c(O)cccc3C[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11363
Phase Preclinical
Structure Type MOL
InChI Key GNOHLPXINNYCLR-TZMCWYRMSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

229.3
MW (Da)
2.37
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 0.65

Activity Summary

Ki 9 meas. best 9.52
Kd 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 9.52 8.5567 0.3 3
D(2) dopamine receptor
CHEMBL339
 Ki 8.52 8.1233 3.0 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 Kd 7.3 7.3 50.1 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.25 7.25 56.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.3 nM 9.52 Compound was tested for agonistic activity against D2 receptor from cloned CHO c... 8496900
D(2) dopamine receptor Ki = 0.3 nM 9.52 Binding affinity against [3H]U-86,170-labeled dopamine receptor D2 in cloned CHO... 8097538
D(2) dopamine receptor Ki = 3.0 nM 8.52 Compound was tested for antagonistic activity against D2 receptor from rat stria... 8496900
D(2) dopamine receptor Ki = 3.0 nM 8.52 Binding affinity for [3H]raclopride-labeled dopamine receptor D2 in rat striatum 8097538
D(2) dopamine receptor Ki = 47.0 nM 7.33 Binding affinity for [3H]raclopride-labeled dopamine receptor D2 in rat striatum 8097538
5-hydroxytryptamine receptor 1A Kd = 50.12 nM 7.3 Binding affinity to 5HT1A receptor 19754201
5-hydroxytryptamine receptor 1A Ki = 56.0 nM 7.25 Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocam... 7731016
5-hydroxytryptamine receptor 1A Ki = 56.0 nM 7.25 Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus... 8496900
5-hydroxytryptamine receptor 1A Ki = 56.0 nM 7.25 Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor s... 8097538
D(2) dopamine receptor Ki = 235.0 nM 6.63 Binding affinity against [3H]U-86,170-labeled dopamine receptor D2 in cloned CHO... 8097538

Literature References

PubMed DOI Target Context # Activities
8097538 10.1021/jm00060a015 Mus musculus 24
8097538 10.1021/jm00060a015 D(2) dopamine receptor 6
8496900 10.1021/jm00062a001 D(2) dopamine receptor 3
8097538 10.1021/jm00060a015 Rattus norvegicus 3
8097538 10.1021/jm00060a015 5-hydroxytryptamine receptor 1A 2
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