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Compound Detail

CHEMBL42472

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COc1cccc(OC)c1OCCNC[C@@H]1C[C@H](c2ccccc2)c2ccccc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL42472
Phase Preclinical
Structure Type MOL
InChI Key DASDCIRXSWKVTA-RBBKRZOGSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
4.66
ALogP
5
HBA
1
HBD
49.0
PSA (Ų)
0.51
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 C26H29NO4
MW 419.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.10

Activity Summary

Kd 4 meas. best 9.56
Ki 4 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 10.4 10.4 0.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 10.3 10.3 0.1 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 10.05 10.05 0.1 1
Alpha-1D adrenergic receptor
CHEMBL326
 Kd 9.56 9.56 0.3 1
Alpha-1A adrenergic receptor
CHEMBL319
 Kd 8.95 8.915 1.1 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.19 8.19 6.5 1
Alpha-1B adrenergic receptor
CHEMBL315
 Kd 7.54 7.54 28.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1B adrenergic receptor Ki = 0.03981 nM 10.4 Affinity constant on CHO cells expressing Human recombinant Alpha-1B adrenergic ... 11931617
Alpha-1A adrenergic receptor Ki = 0.05012 nM 10.3 Affinity constant on CHO cells expressing Human recombinant Alpha-1A adrenergic ... 11931617
Alpha-1D adrenergic receptor Ki = 0.08913 nM 10.05 Affinity constant on CHO cells expressing Human recombinant Alpha-1D adrenergic ... 11931617
Alpha-1D adrenergic receptor Kd = 0.2754 nM 9.56 Antagonistic affinity tested against isolated Rat Thoracic Aorta Alpha-1D adrene... 11931617
Alpha-1A adrenergic receptor Kd = 1.122 nM 8.95 Antagonistic affinity tested against isolated Rat Prostate Alpha-1A adrenergic r... 11931617
Alpha-1A adrenergic receptor Kd = 1.318 nM 8.88 Antagonistic affinity tested against isolated Rat Prostatic Vas Deferens Alpha-1... 11931617
5-hydroxytryptamine receptor 1A Ki = 6.457 nM 8.19 Affinity constant on CHO cells expressing Human recombinant 5-hydroxytryptamine ... 11931617
Alpha-1B adrenergic receptor Kd = 28.84 nM 7.54 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