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Compound Detail

CHEMBL11066

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CCCN1CC[C@@H]2Cc3c(O)cccc3C[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11066
Phase Preclinical
Structure Type MOL
InChI Key DYVLYWKEJHHXOH-TZMCWYRMSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

231.3
MW (Da)
2.59
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.85
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 C15H21NO
MW 231.34
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.55

Activity Summary

Ki 10 meas. best 9.3
Kd 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 9.3 9.0733 0.5 3
D(2) dopamine receptor
CHEMBL339
 Ki 8.7 8.39 2.0 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.44 7.3825 36.0 4
5-hydroxytryptamine receptor 1A
CHEMBL214
 Kd 7.4 7.4 39.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.5 nM 9.3 Compound was tested for agonistic activity against D2 receptor from cloned CHO c... 8496900
D(2) dopamine receptor Ki = 0.5 nM 9.3 Binding affinity against [3H]U-86,170-labeled dopamine receptor D2 in cloned CHO... 8097538
D(2) dopamine receptor Ki = 2.0 nM 8.7 Compound was tested for antagonistic activity against D2 receptor from rat stria... 8496900
D(2) dopamine receptor Ki = 2.0 nM 8.7 Binding affinity for [3H]raclopride-labeled dopamine receptor D2 in rat striatum 8097538
D(2) dopamine receptor Ki = 2.4 nM 8.62 Binding affinity against [3H]U-86,170-labeled dopamine receptor D2 in cloned CHO... 8097538
D(2) dopamine receptor Ki = 17.0 nM 7.77 Binding affinity for [3H]raclopride-labeled dopamine receptor D2 in rat striatum 8097538
5-hydroxytryptamine receptor 1A Ki = 36.0 nM 7.44 Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus... 8496900
5-hydroxytryptamine receptor 1A Ki = 36.0 nM 7.44 Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocam... 7731016
5-hydroxytryptamine receptor 1A Ki = 36.0 nM 7.44 Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor s... 8097538
5-hydroxytryptamine receptor 1A Kd = 39.81 nM 7.4 Binding affinity to 5HT1A receptor 19754201
5-hydroxytryptamine receptor 1A Ki = 62.0 nM 7.21 Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor s... 8097538

Literature References

PubMed DOI Target Context # Activities
8097538 10.1021/jm00060a015 Mus musculus 28
8097538 10.1021/jm00060a015 D(2) dopamine receptor 6
8097538 10.1021/jm00060a015 Rattus norvegicus 6
8496900 10.1021/jm00062a001 D(2) dopamine receptor 3
8097538 10.1021/jm00060a015 5-hydroxytryptamine receptor 1A 2
8496900 10.1021/jm00062a001 5-hydroxytryptamine receptor 1A 1
7731016 10.1021/jm00008a008 5-hydroxytryptamine receptor 1A 1
19754201 10.1021/jm901096y 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine