Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL24222

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=CCN1CC[C@@H]2c3cccc(OC)c3CC[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL24222
Phase Preclinical
Structure Type MOL
InChI Key ZRAGXRIXRXDXCR-UKRRQHHQSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
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 0.29

Activity Summary

Ki 7 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.43 8.43 3.7 1
5-hydroxytryptamine receptor 1A
CHEMBL3737
 Ki 8.43 8.43 3.7 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.8 7.8 16.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.3 7.3 50.0 2
D(2) dopamine receptor
CHEMBL339
 Ki 7.0 7.0 99.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 3.7 nM 8.43 Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT ... 8064801
5-hydroxytryptamine receptor 1A Ki = 3.7 nM 8.43 Compound was evaluated for the binding affinity against [3H]8-OH-DPAT-labeled 5-... 8097537
5-hydroxytryptamine receptor 1A Ki = 16.0 nM 7.8 Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor s... 8097537
5-hydroxytryptamine receptor 1A Ki = 16.0 nM 7.8 Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocam... 7731016
D(2) dopamine receptor Ki = 50.0 nM 7.3 In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, exp... 8064801
D(2) dopamine receptor Ki = 50.0 nM 7.3 Compound was evaluated for the binding affinity against [3H]U-86,170-labeled dop... 8097537
D(2) dopamine receptor Ki = 99.0 nM 7.0 Binding affinity against [3H]raclopride-labeled dopamine receptor D2 in rat stri... 8097537

Literature References

PubMed DOI Target Context # Activities
8097537 10.1021/jm00060a014 Mus musculus 14
8097537 10.1021/jm00060a014 D(2) dopamine receptor 3
8097537 10.1021/jm00060a014 Felis catus 3
8064801 10.1021/jm00043a013 D(2) dopamine receptor 2
8097537 10.1021/jm00060a014 5-hydroxytryptamine receptor 1A 2
8097537 10.1021/jm00060a014 Rattus norvegicus 2
8064801 10.1021/jm00043a013 5-hydroxytryptamine receptor 1A 1
7731016 10.1021/jm00008a008 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine