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Compound Detail

CHEMBL284585

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CCCN1CC[C@H]2c3c(cccc3OC)CC[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL284585
Phase Preclinical
Structure Type MOL
InChI Key HPUKPOAWHHZLIX-ZIAGYGMSSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

245.4
MW (Da)
3.21
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.81
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 C16H23NO
MW 245.37
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.31

Activity Summary

Ki 7 meas. best 9.7
Kd 1 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Kd 9.7 9.7 0.2 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.7 8.244 0.2 5
D(2) dopamine receptor
CHEMBL339
 Ki 7.17 7.17 67.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Kd = 0.1995 nM 9.7 Binding affinity to 5HT1A receptor 19754201
5-hydroxytryptamine receptor 1A Ki = 0.2 nM 9.7 Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor s... 8097537
5-hydroxytryptamine receptor 1A Ki = 0.2 nM 9.7 Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus... 8496900
5-hydroxytryptamine receptor 1A Ki = 4.4 nM 8.36 Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus... 8496900
D(2) dopamine receptor Ki = 67.0 nM 7.17 Binding affinity against [3H]raclopride-labeled dopamine receptor D2 in rat stri... 8097537
D(2) dopamine receptor Ki = 67.0 nM 7.17 Compound was tested for antagonistic activity against D2 receptor from rat stria... 8496900
5-hydroxytryptamine receptor 1A Ki = 186.0 nM 6.73 Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocam... 7731016
5-hydroxytryptamine receptor 1A Ki = 186.0 nM 6.73 Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus... 8496900

Literature References

PubMed DOI Target Context # Activities
8097537 10.1021/jm00060a014 Mus musculus 12
8496900 10.1021/jm00062a001 D(2) dopamine receptor 4
8496900 10.1021/jm00062a001 5-hydroxytryptamine receptor 1A 3
8097537 10.1021/jm00060a014 D(2) dopamine receptor 2
8097537 10.1021/jm00060a014 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