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

CHEMBL1276220

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](Oc1ccccc1C1CC1)C1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1276220
Phase Preclinical
Structure Type MOL
InChI Key QYCJTZDZQXSXSC-JTQLQIEISA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

230.3
MW (Da)
2.33
ALogP
3
HBA
1
HBD
33.6
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 C14H18N2O
MW 230.31
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.08

Activity Summary

Ki 7 meas. best 8.22
EC50 4 meas. best 7.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.22 8.22 6.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.68 7.68 20.9 2
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 7.45 7.45 35.5 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 7.2 7.2 63.1 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.58 6.58 263.0 2
Alpha-2B adrenergic receptor
CHEMBL1942
 EC50 5.5 5.5 3162.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 6.026 nM 8.22 Binding affinity at human 5HT1A receptor 24900763
Alpha-2A adrenergic receptor Ki = 20.89 nM 7.68 Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO ce... 20925410
Alpha-2A adrenergic receptor Ki = 20.89 nM 7.68 Binding affinity at human alpha2A AR 24900763
Alpha-2C adrenergic receptor EC50 = 35.48 nM 7.45 Agonist activity at human Alpha-2C adrenoceptor expressed in CHO cells assessed ... 20925410
Alpha-2C adrenergic receptor EC50 = 35.48 nM 7.45 Agonist activity at human alpha2C AR 24900763
Alpha-2C adrenergic receptor Ki = 63.1 nM 7.2 Displacement of [3H]RX821002 from human Alpha-2C adrenoceptor expressed in CHO c... 20925410
Alpha-2C adrenergic receptor Ki = 63.1 nM 7.2 Binding affinity at human alpha2C AR 24900763
Alpha-2B adrenergic receptor Ki = 263.03 nM 6.58 Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO ce... 20925410
Alpha-2B adrenergic receptor Ki = 263.03 nM 6.58 Binding affinity at human alpha2B AR 24900763
Alpha-2B adrenergic receptor EC50 = 3162.28 nM 5.5 Agonist activity at human alpha2B adrenoceptor expressed in CHO cells assessed a... 20925410
Alpha-2B adrenergic receptor EC50 = 3162.28 nM 5.5 Agonist activity at human alpha2B AR 24900763

Literature References

PubMed DOI Target Context # Activities
20925410 10.1021/jm100977d Alpha-2B adrenergic receptor 3
20925410 10.1021/jm100977d Alpha-2C adrenergic receptor 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
20925410 10.1021/jm100977d Alpha-2A adrenergic receptor 2
20925410 10.1021/jm100977d Mus musculus 2
24900763 10.1021/ml400232p Alpha-2A adrenergic receptor 2
24900763 10.1021/ml400232p Mus musculus 1

Data from ChEMBL 36 via Core Engine