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Compound Detail

CHEMBL26118

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C=CCN1CC[C@H]2c3c(cccc3OC)CC[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL26118
Phase Preclinical
Structure Type MOL
InChI Key VRRJFCMGNMFNOE-ZIAGYGMSSA-N
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
9
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 0.40

Activity Summary

Ki 12 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 8.432 0.2 5
5-hydroxytryptamine receptor 1A
CHEMBL3737
 Ki 9.4 9.4 0.4 1
D(2) dopamine receptor
CHEMBL339
 Ki 8.28 7.6667 5.3 3
D(2) dopamine receptor
CHEMBL217
 Ki 8.17 7.81 6.7 3

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 5-hydroxytryptamine 1A receptor from bovine hippocampus... 8496900
5-hydroxytryptamine receptor 1A Ki = 0.4 nM 9.4 Compound was evaluated for the binding affinity against [3H]8-OH-DPAT-labeled 5-... 8097537
5-hydroxytryptamine receptor 1A Ki = 0.8 nM 9.1 Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus... 8496900
5-hydroxytryptamine receptor 1A Ki = 1.2 nM 8.92 Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor s... 8097537
D(2) dopamine receptor Ki = 5.3 nM 8.28 Compound was tested for antagonistic activity against D2 receptor from rat stria... 8496900
D(2) dopamine receptor Ki = 6.7 nM 8.17 Compound was tested for agonistic activity against D2 receptor from cloned CHO c... 8496900
D(2) dopamine receptor Ki = 7.0 nM 8.15 Compound was evaluated for the binding affinity against [3H]U-86,170-labeled dop... 8097537
D(2) dopamine receptor Ki = 7.0 nM 8.15 Compound was tested for agonistic activity against D2 receptor from cloned CHO c... 8496900
5-hydroxytryptamine receptor 1A Ki = 49.0 nM 7.31 Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocam... 7731016
5-hydroxytryptamine receptor 1A Ki = 74.0 nM 7.13 Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus... 8496900
D(2) dopamine receptor Ki = 77.0 nM 7.11 Compound was tested for agonistic activity against D2 receptor from cloned CHO c... 8496900
D(2) dopamine receptor Ki = 270.0 nM 6.57 Compound was tested for antagonistic activity against D2 receptor from rat stria... 8496900

Literature References

PubMed DOI Target Context # Activities
8097537 10.1021/jm00060a014 Mus musculus 16
8496900 10.1021/jm00062a001 D(2) dopamine receptor 9
8097537 10.1021/jm00060a014 D(2) dopamine receptor 3
8097537 10.1021/jm00060a014 Rattus norvegicus 3
8097537 10.1021/jm00060a014 Felis catus 3
8496900 10.1021/jm00062a001 5-hydroxytryptamine receptor 1A 3
8097537 10.1021/jm00060a014 5-hydroxytryptamine receptor 1A 2
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