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

CHEMBL1256503

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
CO[C@H]1c2ccccc2[C@H]2C[C@]21c1c[nH]cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1256503
Phase Preclinical
Structure Type MOL
InChI Key HSSBMQXDKGERBI-KWCYVHTRSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

226.3
MW (Da)
2.54
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N2O
MW 226.28
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.82

Activity Summary

Ki 12 meas. best 9.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 9.25 8.4233 0.6 3
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 8.71 7.8867 1.9 3
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 8.55 7.8333 2.8 3
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.2 6.6467 63.1 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor Ki = 0.5623 nM 9.25 Displacement of [3H]-RX821002 from human adrenergic alpha2A receptor expressed i... 20809632
Alpha-2A adrenergic receptor Ki = 1.738 nM 8.76 Displacement of [3H]-RX821002 from human adrenergic alpha2A receptor expressed i... 20809632
Alpha-2C adrenergic receptor Ki = 1.95 nM 8.71 Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed ... 20809632
Alpha-2B adrenergic receptor Ki = 2.818 nM 8.55 Displacement of [3H]-RX821002 from human adrenergic alpha2B receptor expressed i... 20809632
Alpha-2C adrenergic receptor Ki = 5.754 nM 8.24 Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed ... 20809632
Alpha-2B adrenergic receptor Ki = 7.762 nM 8.11 Displacement of [3H]-RX821002 from human adrenergic alpha2B receptor expressed i... 20809632
Alpha-2A adrenergic receptor Ki = 54.95 nM 7.26 Displacement of [3H]-RX821002 from human adrenergic alpha2A receptor expressed i... 20809632
Alpha-1B adrenergic receptor Ki = 63.1 nM 7.2 Displacement of [3H]-prazosin from human adrenergic alpha-1b receptor expressed ... 20809632
Alpha-1B adrenergic receptor Ki = 102.33 nM 6.99 Displacement of [3H]-prazosin from human adrenergic alpha-1b receptor expressed ... 20809632
Alpha-2B adrenergic receptor Ki = 144.54 nM 6.84 Displacement of [3H]-RX821002 from human adrenergic alpha2B receptor expressed i... 20809632
Alpha-2C adrenergic receptor Ki = 194.98 nM 6.71 Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed ... 20809632
Alpha-1B adrenergic receptor Ki = 1778.28 nM 5.75 Displacement of [3H]-prazosin from human adrenergic alpha-1b receptor expressed ... 20809632

Literature References

PubMed DOI Target Context # Activities
20809632 10.1021/jm1006269 Mus musculus 6
20809632 10.1021/jm1006269 Alpha-2A adrenergic receptor 6
20809632 10.1021/jm1006269 Alpha-2C adrenergic receptor 3
20809632 10.1021/jm1006269 Alpha-2B adrenergic receptor 3
20809632 10.1021/jm1006269 Alpha-1B adrenergic receptor 3

Data from ChEMBL 36 via Core Engine