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Compound Detail

CHEMBL42231

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COc1cccc(OC)c1OCCNCC1Cc2ccccc2C(c2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL42231
Phase Preclinical
Structure Type MOL
InChI Key BJGAWQMDTQOSCU-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

417.6
MW (Da)
5.07
ALogP
4
HBA
1
HBD
39.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31NO3
MW 417.55
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.01

Activity Summary

Kd 4 meas. best 7.04
Ki 4 meas. best 9.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.29 9.29 0.5 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.2 8.2 6.3 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.91 7.91 12.3 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 7.77 7.77 17.0 1
Alpha-1D adrenergic receptor
CHEMBL326
 Kd 7.04 7.04 91.2 1
Alpha-1B adrenergic receptor
CHEMBL315
 Kd 6.96 6.96 109.7 1
Alpha-1A adrenergic receptor
CHEMBL319
 Kd 6.75 6.645 177.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.5129 nM 9.29 Affinity constant on CHO cells expressing Human recombinant Alpha-1A adrenergic ... 11931617
5-hydroxytryptamine receptor 1A Ki = 6.31 nM 8.2 Affinity constant on CHO cells expressing Human recombinant 5-hydroxytryptamine ... 11931617
Alpha-1B adrenergic receptor Ki = 12.3 nM 7.91 Affinity constant on CHO cells expressing Human recombinant Alpha-1B adrenergic ... 11931617
Alpha-1D adrenergic receptor Ki = 16.98 nM 7.77 Affinity constant on CHO cells expressing Human recombinant Alpha-1D adrenergic ... 11931617
Alpha-1D adrenergic receptor Kd = 91.2 nM 7.04 Antagonistic affinity tested against isolated Rat Thoracic Aorta Alpha-1D adrene... 11931617
Alpha-1B adrenergic receptor Kd = 109.65 nM 6.96 Antagonistic affinity tested against isolated Rat Spleen Alpha-1B adrenergic rec... 11931617
Alpha-1A adrenergic receptor Kd = 177.83 nM 6.75 Antagonistic affinity tested against isolated Rat Prostatic Vas Deferens Alpha-1... 11931617
Alpha-1A adrenergic receptor Kd = 288.4 nM 6.54 Antagonistic affinity tested against isolated Rat Prostate Alpha-1A adrenergic r... 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