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Compound Detail

CHEMBL43905

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COc1cccc(OC)c1OCCNCC1CC(c2ccccc2)c2ccccc2S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL43905
Phase Preclinical
Structure Type MOL
InChI Key JGLLHUJRQIQLNY-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
5.37
ALogP
5
HBA
1
HBD
39.7
PSA (Ų)
0.46
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 C26H29NO3S
MW 435.59
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.10

Activity Summary

Kd 4 meas. best 8.31
Ki 4 meas. best 10.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 10.05 10.05 0.1 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 9.36 9.36 0.4 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 8.94 8.94 1.1 1
Alpha-1A adrenergic receptor
CHEMBL319
 Kd 8.31 8.26 4.9 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.82 7.82 15.1 1
Alpha-1D adrenergic receptor
CHEMBL326
 Kd 7.76 7.76 17.4 1
Alpha-1B adrenergic receptor
CHEMBL315
 Kd 6.81 6.81 154.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.08913 nM 10.05 Affinity constant on CHO cells expressing Human recombinant Alpha-1A adrenergic ... 11931617
Alpha-1D adrenergic receptor Ki = 0.4365 nM 9.36 Affinity constant on CHO cells expressing Human recombinant Alpha-1D adrenergic ... 11931617
Alpha-1B adrenergic receptor Ki = 1.148 nM 8.94 Affinity constant on CHO cells expressing Human recombinant Alpha-1B adrenergic ... 11931617
Alpha-1A adrenergic receptor Kd = 4.898 nM 8.31 Antagonistic affinity tested against isolated Rat Prostate Alpha-1A adrenergic r... 11931617
Alpha-1A adrenergic receptor Kd = 6.166 nM 8.21 Antagonistic affinity tested against isolated Rat Prostatic Vas Deferens Alpha-1... 11931617
5-hydroxytryptamine receptor 1A Ki = 15.14 nM 7.82 Affinity constant on CHO cells expressing Human recombinant 5-hydroxytryptamine ... 11931617
Alpha-1D adrenergic receptor Kd = 17.38 nM 7.76 Antagonistic affinity tested against isolated Rat Thoracic Aorta Alpha-1D adrene... 11931617
Alpha-1B adrenergic receptor Kd = 154.88 nM 6.81 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