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

CHEMBL2089156

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[C@H](Oc1ccccc1CC1CC1)C1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2089156
Phase Preclinical
Structure Type MOL
InChI Key SEKAQUSPSDPIAN-NSHDSACASA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

244.3
MW (Da)
2.41
ALogP
3
HBA
1
HBD
33.6
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H20N2O
MW 244.34
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.21

Activity Summary

Ki 8 meas. best 8.24
EC50 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 8.7 8.7 2.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.24 8.24 5.8 2
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.38 7.38 41.7 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.56 6.56 275.4 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.39 6.39 407.4 2
Alpha-2B adrenergic receptor
CHEMBL1942
 EC50 5.8 5.8 1584.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2C adrenergic receptor EC50 = 1.995 nM 8.7 Agonist activity at human alpha2C adrenoceptor expressed in CHO cells assessed a... 24900506
Alpha-2C adrenergic receptor EC50 = 1.995 nM 8.7 Agonist activity at human alpha2C AR 24900763
5-hydroxytryptamine receptor 1A Ki = 5.754 nM 8.24 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells ... 24900506
5-hydroxytryptamine receptor 1A Ki = 5.754 nM 8.24 Binding affinity at human 5HT1A receptor 24900763
Alpha-2A adrenergic receptor Ki = 41.69 nM 7.38 Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO ce... 24900506
Alpha-2A adrenergic receptor Ki = 41.69 nM 7.38 Binding affinity at human alpha2A AR 24900763
Alpha-2C adrenergic receptor Ki = 275.42 nM 6.56 Displacement of [3H]RX821002 from human alpha2C adrenoceptor expressed in CHO ce... 24900506
Alpha-2C adrenergic receptor Ki = 275.42 nM 6.56 Binding affinity at human alpha2C AR 24900763
Alpha-2B adrenergic receptor Ki = 407.38 nM 6.39 Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO ce... 24900506
Alpha-2B adrenergic receptor Ki = 407.38 nM 6.39 Binding affinity at human alpha2B AR 24900763
Alpha-2B adrenergic receptor EC50 = 1584.89 nM 5.8 Agonist activity at human alpha2B adrenoceptor expressed in CHO cells assessed a... 24900506
Alpha-2B adrenergic receptor EC50 = 1584.89 nM 5.8 Agonist activity at human alpha2B AR 24900763

Literature References

PubMed DOI Target Context # Activities
24900506 10.1021/ml300064v Mus musculus 10
24900506 10.1021/ml300064v Alpha-2B adrenergic receptor 3
24900506 10.1021/ml300064v Alpha-2C adrenergic receptor 3
24900506 10.1021/ml300064v 5-hydroxytryptamine receptor 1A 3
24900763 10.1021/ml400232p Alpha-2C adrenergic receptor 3
24900763 10.1021/ml400232p Alpha-2B adrenergic receptor 3
24900763 10.1021/ml400232p 5-hydroxytryptamine receptor 1A 3
24900506 10.1021/ml300064v Alpha-2A adrenergic receptor 2
24900763 10.1021/ml400232p Alpha-2A adrenergic receptor 2

Data from ChEMBL 36 via Core Engine