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Compound Detail

CHEMBL10332

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COC1(C2=NCCN2)COc2ccccc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL10332
Phase Preclinical
Structure Type MOL
InChI Key HQGWKNGAKBPTBX-UHFFFAOYSA-N
7
Targets
19
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

234.2
MW (Da)
0.80
ALogP
5
HBA
1
HBD
52.1
PSA (Ų)
0.82
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 C12H14N2O3
MW 234.25
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.47

Activity Summary

Ki 14 meas. best 9.44
Kd 4 meas. best 9.92
EC50 1 meas. best 4.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2093864
 Kd 9.92 9.72 0.1 2
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 9.44 9.44 0.4 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 9.44 8.3767 0.4 3
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 9.1 9.1 0.8 1
Adrenergic receptor alpha-2
CHEMBL2095158
 Ki 9.04 8.9767 0.9 3
Unchecked
CHEMBL612545
 Ki 9.04 9.04 0.9 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 8.79 8.79 1.6 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.57 6.64 27.0 3
Adrenergic receptor alpha-1
CHEMBL1907610
 Kd 7.43 7.33 37.1 2
Adrenergic receptor alpha-2
CHEMBL2095158
 EC50 4.06 4.06 87200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 Kd = 0.1202 nM 9.92 Antagonist potency towards alpha-2 adrenergic receptor in the rat electrically s... 2875186
Adrenergic receptor alpha-2 Kd = 0.302 nM 9.52 Alpha-2 adrenergic receptor antagonist activity in a rat vas deferens assay. Val... 2862284
Adrenergic receptor alpha-2 Ki = 0.36 nM 9.44 Displacement of [3H]idazoxan from alpha-2 adrenergic receptor from rat brain cer... 2876101
Alpha-2A adrenergic receptor Ki = 0.3631 nM 9.44 Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2A recept... 18578476
Adrenergic receptor alpha-2 Ki = 0.8 nM 9.1 Displacement of [3H]idazoxan from alpha-2 adrenergic receptor from rat brain cer... 2876101
Alpha-2C adrenergic receptor Ki = 0.7943 nM 9.1 Displacement of [3H]RS79948-197 from human recombinant adrenergic Alpha-2C recep... 18578476
Adrenergic receptor alpha-2 Ki = 0.912 nM 9.04 Displacement of [3H]RX821002 from adrenergic alpha2 receptor in human brain fron... 17691718
Adrenergic receptor alpha-2 Ki = 0.912 nM 9.04 Displacement of [3H]RX821002 from alpha2 adrenoceptor in human prefrontal cortex... 19133776
Unchecked Ki = 0.912 nM 9.04 Displacement of [3H]RX821002 from alpha2 adrenergic receptor in human brain pref... 18459731
Unchecked Ki = 0.912 nM 9.04 Displacement of [3H]RX821002 from alpha2 adrenoceptor in human prefrontal cortex... 18678494
Adrenergic receptor alpha-2 Ki = 1.413 nM 8.85 Displacement of [3H]RX821002 from alpha-2 adrenergic receptor in human brain pre... 27474922
Alpha-2B adrenergic receptor Ki = 1.622 nM 8.79 Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2B recept... 18578476
Adrenergic receptor alpha-1 Ki = 27.0 nM 7.57 Displacement of [3H]prazosin from alpha-1 adrenergic receptor from rat brain cer... 2876101
Adrenergic receptor alpha-1 Kd = 37.15 nM 7.43 Antagonist potency towards alpha-1 adrenergic receptor in the rat electrically s... 2875186
Adrenergic receptor alpha-1 Kd = 58.88 nM 7.23 Alpha-1 antagonist activity in a rat anococcygeus. Values ranges from 6.6-7.23 2862284
Adrenergic receptor alpha-1 Ki = 66.0 nM 7.18 Displacement of [3H]prazosin from alpha-1 adrenergic receptor from rat brain cer... 2876101
Adrenergic receptor alpha-2 Ki = 256.0 nM 6.59 Displacement of [3H]idazoxan from alpha-2 adrenergic receptor from rat brain cer... 2876101
Adrenergic receptor alpha-1 Ki = 6763.0 nM 5.17 Displacement of [3H]prazosin from alpha-1 adrenergic receptor from rat brain cer... 2876101
Adrenergic receptor alpha-2 EC50 = 87200.0 nM 4.06 Antagonist activity at adrenergic alpha 2 receptor in human brain membrane asses... 33139112

Literature References

PubMed DOI Target Context # Activities
2876101 10.1021/jm00160a033 Adenosine A2 receptor 15
2876101 10.1021/jm00160a033 Adrenergic receptor alpha-1 6
2862284 10.1021/jm00146a013 Adrenergic receptor alpha-1 3
2876101 10.1021/jm00160a033 Rattus norvegicus 3
2876101 10.1021/jm00160a033 Adrenergic receptor alpha-2 3
2876101 10.1021/jm00160a033 Adenosine receptor A1 3
2875186 10.1021/jm00159a037 Adrenergic receptor alpha-1 3
2862284 10.1021/jm00146a013 Adrenergic receptor alpha-2 3
2875186 10.1021/jm00159a037 Alpha-2 adrenergic receptor 2
33139112 10.1016/j.ejmech.2020.112947 Adrenergic receptor alpha-2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
23792350 10.1016/j.ejmech.2013.05.027 Beta-2 adrenergic receptor 2
18578476 10.1021/jm800250z Alpha-2A adrenergic receptor 2
18578476 10.1021/jm800250z Alpha-2B adrenergic receptor 2
18578476 10.1021/jm800250z Alpha-2C adrenergic receptor 2
16407989 10.1038/nchembio705 Alpha-2A adrenergic receptor 2
19133776 10.1021/jm800838r Rattus norvegicus 2
2875186 10.1021/jm00159a037 Adrenergic receptor alpha-2 1
2862284 10.1021/jm00146a013 Adrenergic receptor alpha 1
17691718 10.1021/jm070229q Adrenergic receptor alpha-2 1

Data from ChEMBL 36 via Core Engine