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

CHEMBL194849

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
Cc1ccc(N(NC2=NCCN2)c2cccc(O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194849
Phase Preclinical
Structure Type MOL
InChI Key ONSCHPQYHGOIQX-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

282.4
MW (Da)
2.30
ALogP
5
HBA
3
HBD
59.9
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 C16H18N4O
MW 282.35
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.43

Activity Summary

Ki 6 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 7.89 7.89 12.8 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 7.75 7.75 18.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.62 7.62 23.8 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.57 7.57 26.8 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 7.3 7.3 49.7 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.07 6.07 843.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2C adrenergic receptor Ki = 12.8 nM 7.89 Binding affinity towards human alpha-2C adrenergic receptor expressed in Chinese... 16153828
Alpha-2B adrenergic receptor Ki = 18.0 nM 7.75 Binding affinity towards human alpha-2B adrenergic receptor expressed in Chinese... 16153828
Alpha-2A adrenergic receptor Ki = 23.8 nM 7.62 Binding affinity towards human alpha-2A adrenergic receptor expressed in Chinese... 16153828
Alpha-1A adrenergic receptor Ki = 26.8 nM 7.57 Binding affinity towards alpha-1A adrenergic receptor expressed in human embryon... 16153828
Alpha-1D adrenergic receptor Ki = 49.7 nM 7.3 Binding affinity towards human alpha-1D adrenergic receptor expressed in Chinese... 16153828
Alpha-1B adrenergic receptor Ki = 843.0 nM 6.07 Binding affinity towards human alpha-1B adrenergic receptor expressed in Chinese... 16153828

Literature References

PubMed DOI Target Context # Activities
16153828 10.1016/j.bmcl.2005.07.083 Alpha-1D adrenergic receptor 3
16153828 10.1016/j.bmcl.2005.07.083 Alpha-1A adrenergic receptor 1
16153828 10.1016/j.bmcl.2005.07.083 Alpha-1B adrenergic receptor 1
16153828 10.1016/j.bmcl.2005.07.083 Alpha-2A adrenergic receptor 1
16153828 10.1016/j.bmcl.2005.07.083 Alpha-2B adrenergic receptor 1
16153828 10.1016/j.bmcl.2005.07.083 Alpha-2C adrenergic receptor 1

Data from ChEMBL 36 via Core Engine