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

CHEMBL27441

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
CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL27441
Phase Preclinical
Structure Type MOL
InChI Key YGHLYBIUVOLKCV-SMDDNHRTSA-N
7
Targets
14
Activities
1
Assay Types
3
PK Parameters
19
Publications
0
Known Names

Molecular Properties

233.3
MW (Da)
3.11
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H23NO
MW 233.35
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.27

Activity Summary

Ki 14 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 7.85 7.345 14.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.58 7.44 26.0 3
D(4) dopamine receptor
CHEMBL219
 Ki 6.93 6.93 117.0 2
D(2) dopamine receptor
CHEMBL3998
 Ki 6.84 6.82 145.0 2
D(2) dopamine receptor
CHEMBL339
 Ki 6.75 6.5167 179.0 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.39 6.39 410.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 5.63 5.63 2331.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1.6 - Rattus norvegicus
F 1.6 % Rattus norvegicus
T1/2 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 14.0 nM 7.85 Compound was tested for agonistic activity against D2 receptor from cloned CHO c... 8496900
D(3) dopamine receptor Ki = 26.0 nM 7.58 Binding towards Dopamine receptor D3 expressed in CHO-K1 cells using [3H]spipero... 8230107
D(3) dopamine receptor Ki = 26.0 nM 7.58 Binding affinity was measured at cloned mammalian dopamine D3 receptor expressed... -
D(3) dopamine receptor Ki = 70.0 nM 7.16 Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in... 14521403
D(4) dopamine receptor Ki = 117.0 nM 6.93 Binding towards dopamine receptor D4 expressed in CHO-K1 cells using [3H]spipero... 8230107
D(4) dopamine receptor Ki = 117.0 nM 6.93 Binding affinity was measured at cloned mammalian dopamine D4 receptor expressed... -
D(2) dopamine receptor Ki = 145.0 nM 6.84 Binding towards Dopamine receptor D2 expressed in CHO-K1 cells using [3H]U-86170 8230107
D(2) dopamine receptor Ki = 145.0 nM 6.84 Binding affinity was measured at cloned mammalian dopamine D2 receptor expressed... -
D(2) dopamine receptor Ki = 158.0 nM 6.8 Evaluated for binding towards Dopamine receptor D2 using [3H]-spiperone as radio... 8230107
D(2) dopamine receptor Ki = 179.0 nM 6.75 Compound was tested for antagonistic activity against D2 receptor from rat stria... 8496900
D(2) dopamine receptor Ki = 300.0 nM 6.52 Evaluated for binding towards Dopamine receptor D2 using [3H]N-0437 as radioliga... 8230107
5-hydroxytryptamine receptor 1A Ki = 410.0 nM 6.39 Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus... 8496900
D(2) dopamine receptor Ki = 530.0 nM 6.28 Binding towards Dopamine receptor D2 using [3H]spiperone from rat striatal membr... 8230107
5-hydroxytryptamine receptor 5A Ki = 2331.0 nM 5.63 Binding affinity was measured at cloned mammalian 5-HT1A receptor expressed in C... -

Literature References

PubMed DOI Target Context # Activities
8230107 10.1021/jm00073a021 Rattus norvegicus 16
3560156 10.1021/jm00387a004 Rattus norvegicus 13
- 10.1016/S0960-894X(01)80181-5 Rattus norvegicus 11
8230107 10.1021/jm00073a021 D(2) dopamine receptor 4
3560156 10.1021/jm00387a004 Dopamine receptor 3
8496900 10.1021/jm00062a001 D(2) dopamine receptor 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
8064801 10.1021/jm00043a013 Rattus norvegicus 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.1016/S0960-894X(01)80181-5 D(2) dopamine receptor 1
- 10.1016/S0960-894X(01)80181-5 D(3) dopamine receptor 1
- 10.1016/S0960-894X(01)80181-5 D(4) dopamine receptor 1
- 10.1016/S0960-894X(01)80181-5 5-hydroxytryptamine receptor 5A 1
14521403 10.1021/jm030085p D(3) dopamine receptor 1
8496900 10.1021/jm00062a001 5-hydroxytryptamine receptor 1A 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
8230107 10.1021/jm00073a021 D(4) dopamine receptor 1
8230107 10.1021/jm00073a021 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine