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Compound Detail

CHEMBL2153555

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COc1cccc(OC)c1OCCNC[C@H]1COc2cccc(Cl)c2O1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2153555
Phase Preclinical
Structure Type MOL
InChI Key SRZQASDTTLSGGK-ZOWNYOTGSA-N
Parent Compound CHEMBL2220895
Active Moiety CHEMBL2220895
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

379.8
MW (Da)
3.17
ALogP
6
HBA
1
HBD
58.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23Cl2NO5
MW 416.30
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.32

Activity Summary

Kd 5 meas. best 9.56
Ki 4 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL319
 Kd 9.56 9.3 0.3 2
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 9.15 9.15 0.7 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.05 9.05 0.9 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.77 8.77 1.7 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 8.66 8.66 2.2 1
Alpha-1D adrenergic receptor
CHEMBL326
 Kd 8.52 8.52 3.0 1
Alpha-1B adrenergic receptor
CHEMBL315
 Kd 8.05 8.05 8.9 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Kd 6.02 6.02 955.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Kd = 0.2754 nM 9.56 Antagonist activity at alpha1A adrenoceptor in Sprague-Dawley rat prostatic vas ... 23124215
Alpha-1D adrenergic receptor Ki = 0.7079 nM 9.15 Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in... 23124215
Alpha-1A adrenergic receptor Ki = 0.8913 nM 9.05 Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in... 23124215
Alpha-1A adrenergic receptor Kd = 0.912 nM 9.04 Antagonist activity at alpha1A adrenoceptor in Sprague-Dawley rat prostate asses... 23124215
5-hydroxytryptamine receptor 1A Ki = 1.698 nM 8.77 Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in rat hippocampal membranes... 23124215
Alpha-1B adrenergic receptor Ki = 2.188 nM 8.66 Displacement of [3H]prazosin from human cloned alpha1B adrenoceptor expressed in... 23124215
Alpha-1D adrenergic receptor Kd = 3.02 nM 8.52 Antagonist activity at alpha1D adrenoceptor in Sprague-Dawley rat thoracic aorta... 23124215
Alpha-1B adrenergic receptor Kd = 8.913 nM 8.05 Antagonist activity at alpha1B adrenoceptor in Sprague-Dawley rat spleen assesse... 23124215
Adrenergic receptor alpha-2 Kd = 954.99 nM 6.02 Antagonist activity at alpha2 adrenoceptor in Sprague-Dawley rat prostatic vas d... 23124215

Literature References

PubMed DOI Target Context # Activities
23124215 10.1016/j.ejmech.2012.09.049 Alpha-1A adrenergic receptor 4
23124215 10.1016/j.ejmech.2012.09.049 Unchecked 3
23124215 10.1016/j.ejmech.2012.09.049 Alpha-1B adrenergic receptor 2
23124215 10.1016/j.ejmech.2012.09.049 Alpha-1D adrenergic receptor 2
23124215 10.1016/j.ejmech.2012.09.049 5-hydroxytryptamine receptor 1A 1
23124215 10.1016/j.ejmech.2012.09.049 Adrenergic receptor alpha-2 1

Data from ChEMBL 36 via Core Engine