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Compound Detail

CHEMBL430332

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CCCN1CC[C@H]2c3c(O)cccc3CC[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL430332
Phase Preclinical
Structure Type MOL
InChI Key UVOXCNCVSFLEPX-CHWSQXEVSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

231.3
MW (Da)
2.91
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 0.62

Activity Summary

Ki 9 meas. best 10.0
Kd 1 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Kd 10.0 10.0 0.1 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 10.0 9.37 0.1 7
D(2) dopamine receptor
CHEMBL339
 Ki 6.11 6.11 769.0 1
Serotonin 2 (5-HT2) receptor
CHEMBL2095200
 Ki 5.79 5.79 1637.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Kd = 0.1 nM 10.0 Binding affinity to 5HT1A receptor 19754201
5-hydroxytryptamine receptor 1A Ki = 0.1 nM 10.0 Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor s... 8097537
5-hydroxytryptamine receptor 1A Ki = 0.1 nM 10.0 Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus... 8496900
5-hydroxytryptamine receptor 1A Ki = 0.1 nM 10.0 Binding affinity against 5-hydroxytryptamine 1A receptor -
5-hydroxytryptamine receptor 1A Ki = 0.2 nM 9.7 Tested in vitro for the inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptami... -
5-hydroxytryptamine receptor 1A Ki = 1.4 nM 8.85 Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus... 8496900
5-hydroxytryptamine receptor 1A Ki = 3.0 nM 8.52 Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocam... 7731016
5-hydroxytryptamine receptor 1A Ki = 3.0 nM 8.52 Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus... 8496900
D(2) dopamine receptor Ki = 769.0 nM 6.11 Tested in vitro for the inhibition of [3H]raclopride binding to Dopamine recepto... -
Serotonin 2 (5-HT2) receptor Ki = 1637.0 nM 5.79 Tested in vitro for the inhibition of [3H]ketanserin binding to 5-hydroxytryptam... -

Literature References

PubMed DOI Target Context # Activities
8097537 10.1021/jm00060a014 Mus musculus 4
8496900 10.1021/jm00062a001 D(2) dopamine receptor 4
8496900 10.1021/jm00062a001 5-hydroxytryptamine receptor 1A 3
8097537 10.1021/jm00060a014 5-hydroxytryptamine receptor 1A 1
8097537 10.1021/jm00060a014 D(2) dopamine receptor 1
7731016 10.1021/jm00008a008 5-hydroxytryptamine receptor 1A 1
- 10.1016/S0960-894X(97)10068-3 5-hydroxytryptamine receptor 1A 1
- 10.1016/S0960-894X(97)10068-3 Serotonin 2 (5-HT2) receptor 1
- 10.1016/S0960-894X(97)10068-3 D(2) dopamine receptor 1
- 10.1016/S0960-894X(97)10068-3 D(3) dopamine receptor 1
- 10.1016/S0960-894X(97)10068-3 D(4) dopamine receptor 1
- 10.1016/S0960-894X(97)00074-7 5-hydroxytryptamine receptor 1A 1
19754201 10.1021/jm901096y 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine