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Compound Detail

CHEMBL44403

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COc1cccc(OC)c1OCCNCC1CC(c2ccccc2)c2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL44403
Phase Preclinical
Structure Type MOL
InChI Key UZPNDQMXOWZSMG-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
4.71
ALogP
5
HBA
1
HBD
56.8
PSA (Ų)
0.50
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 C27H29NO4
MW 431.53
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.17

Activity Summary

Kd 4 meas. best 9.46
Ki 4 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 9.74 9.74 0.2 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.6 9.6 0.3 1
Alpha-1A adrenergic receptor
CHEMBL319
 Kd 9.46 9.405 0.3 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 8.91 8.91 1.2 1
Alpha-1D adrenergic receptor
CHEMBL326
 Kd 8.7 8.7 2.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.96 7.96 11.0 1
Alpha-1B adrenergic receptor
CHEMBL315
 Kd 7.58 7.58 26.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1D adrenergic receptor Ki = 0.182 nM 9.74 Affinity constant on CHO cells expressing Human recombinant Alpha-1D adrenergic ... 11931617
Alpha-1A adrenergic receptor Ki = 0.2512 nM 9.6 Affinity constant on CHO cells expressing Human recombinant Alpha-1A adrenergic ... 11931617
Alpha-1A adrenergic receptor Kd = 0.3467 nM 9.46 Antagonistic affinity tested against isolated Rat Prostate Alpha-1A adrenergic r... 11931617
Alpha-1A adrenergic receptor Kd = 0.4467 nM 9.35 Antagonistic affinity tested against isolated Rat Prostatic Vas Deferens Alpha-1... 11931617
Alpha-1B adrenergic receptor Ki = 1.23 nM 8.91 Affinity constant on CHO cells expressing Human recombinant Alpha-1B adrenergic ... 11931617
Alpha-1D adrenergic receptor Kd = 1.995 nM 8.7 Antagonistic affinity tested against isolated Rat Thoracic Aorta Alpha-1D adrene... 11931617
5-hydroxytryptamine receptor 1A Ki = 10.96 nM 7.96 Affinity constant on CHO cells expressing Human recombinant 5-hydroxytryptamine ... 11931617
Alpha-1B adrenergic receptor Kd = 26.3 nM 7.58 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