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Compound Detail

CHEMBL72657

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COc1cccc(OC)c1OCCNC[C@@H]1Oc2ccccc2O[C@H]1c1ccc(C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL72657
Phase Preclinical
Structure Type MOL
InChI Key UNHGFWKSHHCRHF-DQEYMECFSA-N
10
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
4.56
ALogP
6
HBA
1
HBD
58.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29NO5
MW 435.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.29

Activity Summary

Ki 10 meas. best 9.46
Kd 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.46 9.46 0.3 1
Alpha-1A adrenergic receptor
CHEMBL4892
 Ki 9.46 9.46 0.3 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Kd 8.92 8.92 1.2 1
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 8.75 8.75 1.8 1
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 8.18 8.18 6.6 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.0 8.0 10.0 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.68 7.68 21.1 1
Alpha-1B adrenergic receptor
CHEMBL315
 Ki 7.2 7.2 62.6 1
D(2) dopamine receptor
CHEMBL339
 Ki 7.06 7.06 86.5 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.05 6.05 888.9 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 5.37 5.37 4293.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.35 nM 9.46 Binding affinity towards Alpha-1A adrenergic receptor in bovine brain using [3H]... 8667368
Alpha-1A adrenergic receptor Ki = 0.35 nM 9.46 Binding constant measured against Alpha-1A adrenergic receptor in human prostate... 15664832
Adrenergic receptor alpha-1 Kd = 1.202 nM 8.92 pA2 values was evaluated against Alpha-1 adrenergic receptor in the isolated Rat... 8667368
Alpha-1A adrenergic receptor Ki = 1.76 nM 8.75 Binding affinity towards Alpha-1A adrenergic receptor in rat hippocampal membran... 8667368
Alpha-1D adrenergic receptor Ki = 6.57 nM 8.18 Binding affinity towards Alpha-1D adrenergic receptor in rat brain using [3H]pra... 8667368
Adrenergic receptor alpha-1 Ki = 9.97 nM 8.0 Binding affinity towards Alpha-1 adrenergic receptor in rat cerebral cortex usin... 8667368
Alpha-1B adrenergic receptor Ki = 21.08 nM 7.68 Binding affinity towards Alpha-1B adrenergic receptor hamster smooth muscle usin... 8667368
Alpha-1B adrenergic receptor Ki = 62.61 nM 7.2 Binding affinity towards Alpha-1B adrenergic receptor in rat liver using [3H]pra... 8667368
D(2) dopamine receptor Ki = 86.48 nM 7.06 Binding affinity towards Dopamine receptor D2 in rat striatum using [3H]spiperon... 8667368
5-hydroxytryptamine receptor 1A Ki = 888.9 nM 6.05 Binding affinity towards 5-hydroxytryptamine 1A receptor in rat hypocampus membr... 8667368
Adrenergic receptor alpha-2 Ki = 4293.0 nM 5.37 Binding affinity towards Alpha-2 adrenergic receptor in rat cerebral cortex usin... 8667368

Literature References

PubMed DOI Target Context # Activities
8667368 10.1021/jm960069a Adrenergic receptor alpha-1 2
8667368 10.1021/jm960069a Alpha-1A adrenergic receptor 2
8667368 10.1021/jm960069a Alpha-1B adrenergic receptor 2
8667368 10.1021/jm960069a Adrenergic receptor alpha-2 2
8667368 10.1021/jm960069a 5-hydroxytryptamine receptor 1A 1
8667368 10.1021/jm960069a D(2) dopamine receptor 1
8667368 10.1021/jm960069a Alpha-1D adrenergic receptor 1
8667368 10.1021/jm960069a Unchecked 1
15664832 10.1016/j.bmcl.2004.11.032 Alpha-1A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine