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Compound Detail

CHEMBL362954

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COc1cccc(N(NC2=NCCN2)c2ccc(C)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL362954
Phase Preclinical
Structure Type MOL
InChI Key NEQHKSNFFVEGHN-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

296.4
MW (Da)
2.61
ALogP
5
HBA
2
HBD
48.9
PSA (Ų)
0.85
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 C17H20N4O
MW 296.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.82

Activity Summary

Ki 6 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 8.42 8.42 3.8 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 8.2 8.2 6.3 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 8.14 8.14 7.3 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 7.76 7.76 17.5 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.7 7.7 19.9 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.99 6.99 102.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2C adrenergic receptor Ki = 3.8 nM 8.42 Binding affinity towards human alpha-2C adrenergic receptor expressed in Chinese... 16153828
Alpha-2A adrenergic receptor Ki = 6.3 nM 8.2 Binding affinity towards human alpha-2A adrenergic receptor expressed in Chinese... 16153828
Alpha-2B adrenergic receptor Ki = 7.3 nM 8.14 Binding affinity towards human alpha-2B adrenergic receptor expressed in Chinese... 16153828
Alpha-1D adrenergic receptor Ki = 17.5 nM 7.76 Binding affinity towards human alpha-1D adrenergic receptor expressed in Chinese... 16153828
Alpha-1A adrenergic receptor Ki = 19.9 nM 7.7 Binding affinity towards alpha-1A adrenergic receptor expressed in human embryon... 16153828
Alpha-1B adrenergic receptor Ki = 102.8 nM 6.99 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