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Compound Detail

CHEMBL42558

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COc1cccc(OC)c1OCCNCCOc1ccccc1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL42558
Phase Preclinical
Structure Type MOL
InChI Key ONMIMCVGCGOVHM-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
4.34
ALogP
5
HBA
1
HBD
49.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29NO4
MW 407.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.29

Activity Summary

Kd 4 meas. best 7.78
Ki 4 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.4 9.4 0.4 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 8.55 8.55 2.8 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 8.44 8.44 3.6 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.97 7.97 10.7 1
Alpha-1D adrenergic receptor
CHEMBL326
 Kd 7.78 7.78 16.6 1
Alpha-1A adrenergic receptor
CHEMBL319
 Kd 7.47 7.35 33.9 2
Alpha-1B adrenergic receptor
CHEMBL315
 Kd 7.17 7.17 67.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.3981 nM 9.4 Affinity constant on CHO cells expressing Human recombinant Alpha-1A adrenergic ... 11931617
Alpha-1B adrenergic receptor Ki = 2.818 nM 8.55 Affinity constant on CHO cells expressing Human recombinant Alpha-1B adrenergic ... 11931617
Alpha-1D adrenergic receptor Ki = 3.631 nM 8.44 Affinity constant on CHO cells expressing Human recombinant Alpha-1D adrenergic ... 11931617
5-hydroxytryptamine receptor 1A Ki = 10.72 nM 7.97 Affinity constant on CHO cells expressing Human recombinant 5-hydroxytryptamine ... 11931617
Alpha-1D adrenergic receptor Kd = 16.6 nM 7.78 Antagonistic affinity tested against isolated Rat Thoracic Aorta Alpha-1D adrene... 11931617
Alpha-1A adrenergic receptor Kd = 33.88 nM 7.47 Antagonistic affinity tested against isolated Rat Prostate Alpha-1A adrenergic r... 11931617
Alpha-1A adrenergic receptor Kd = 58.88 nM 7.23 Antagonistic affinity tested against isolated Rat Prostatic Vas Deferens Alpha-1... 11931617
Alpha-1B adrenergic receptor Kd = 67.61 nM 7.17 Antagonistic affinity tested against isolated Rat Spleen Alpha-1B adrenergic rec... 11931617

Literature References

PubMed DOI Target Context # Activities
11931617 10.1021/jm011066n Alpha-1A adrenergic receptor 3
11931617 10.1021/jm011066n Adrenergic receptors; alpha-1 A & B 3
11931617 10.1021/jm011066n Alpha-1B adrenergic receptor 2
11931617 10.1021/jm011066n Alpha-1D adrenergic receptor 2
11931617 10.1021/jm011066n 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine