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Compound Detail

CHEMBL2419765

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COc1ccc2cc[nH]c2c1OCCNC[C@H]1COc2ccccc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2419765
Phase Preclinical
Structure Type MOL
InChI Key UOWWWPYFAPQMPE-HNNXBMFYSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
2.98
ALogP
5
HBA
2
HBD
64.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N2O4
MW 354.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.07

Activity Summary

Kd 5 meas. best 8.52
Ki 4 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1D adrenergic receptor
CHEMBL326
 Kd 8.52 8.52 3.0 1
Alpha-1A adrenergic receptor
CHEMBL319
 Kd 8.31 8.095 4.9 2
Alpha-1B adrenergic receptor
CHEMBL315
 Kd 7.77 7.77 17.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.75 6.75 177.8 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.47 6.47 338.8 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.31 6.31 489.8 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.2 6.2 631.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Kd 6.09 6.09 812.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1D adrenergic receptor Kd = 3.02 nM 8.52 Antagonist activity at alpha-1D adrenoreceptor in Sprague-Dawley rat thoracic ao... 23902232
Alpha-1A adrenergic receptor Kd = 4.898 nM 8.31 Antagonist activity at alpha-1A adrenoreceptor in Sprague-Dawley rat prostatic v... 23902232
Alpha-1A adrenergic receptor Kd = 13.18 nM 7.88 Antagonist activity at alpha-1A adrenoreceptor in Sprague-Dawley rat prostate as... 23902232
Alpha-1B adrenergic receptor Kd = 16.98 nM 7.77 Antagonist activity at alpha-1B adrenoreceptor in Sprague-Dawley rat spleen asse... 23902232
Alpha-1A adrenergic receptor Ki = 177.83 nM 6.75 Displacement of [3H]prazosin from human alpha-1A adrenoreceptor expressed in CHO... 23902232
5-hydroxytryptamine receptor 1A Ki = 338.84 nM 6.47 Displacement of [3H]-8-OHDPAT from 5-HT1A receptor in rat hippocampal membranes ... 23902232
Alpha-1B adrenergic receptor Ki = 489.78 nM 6.31 Displacement of [3H]prazosin from human alpha-1B adrenoreceptor expressed in CHO... 23902232
Alpha-1D adrenergic receptor Ki = 630.96 nM 6.2 Displacement of [3H]prazosin from human alpha-1D adrenoreceptor expressed in CHO... 23902232
Adrenergic receptor alpha-2 Kd = 812.83 nM 6.09 Antagonist activity at alpha-2 adrenoreceptor in Sprague-Dawley rat prostatic va... 23902232

Literature References

PubMed DOI Target Context # Activities
23902232 10.1021/jm400867d Unchecked 4
23902232 10.1021/jm400867d Alpha-1A adrenergic receptor 3
23902232 10.1021/jm400867d Alpha-1D adrenergic receptor 2
23902232 10.1021/jm400867d Alpha-1B adrenergic receptor 2
23902232 10.1021/jm400867d Adrenergic receptor alpha-2 1
23902232 10.1021/jm400867d 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine