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Compound Detail

CHEMBL40325

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COc1cccc(OC)c1OCCNC[C@H]1C[C@H](c2ccccc2)c2ccccc2S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40325
Phase Preclinical
Structure Type MOL
InChI Key JGLLHUJRQIQLNY-IFMALSPDSA-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 7.21
Ki 4 meas. best 8.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 8.63 8.63 2.3 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.99 7.99 10.2 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 7.64 7.64 22.9 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.56 7.56 27.5 1
Alpha-1D adrenergic receptor
CHEMBL326
 Kd 7.21 7.21 61.7 1
Alpha-1A adrenergic receptor
CHEMBL319
 Kd 6.97 6.825 107.2 2
Alpha-1B adrenergic receptor
CHEMBL315
 Kd 6.52 6.52 302.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 2.344 nM 8.63 Affinity constant on CHO cells expressing Human recombinant Alpha-1A adrenergic ... 11931617
5-hydroxytryptamine receptor 1A Ki = 10.23 nM 7.99 Affinity constant on CHO cells expressing Human recombinant 5-hydroxytryptamine ... 11931617
Alpha-1D adrenergic receptor Ki = 22.91 nM 7.64 Affinity constant on CHO cells expressing Human recombinant Alpha-1D adrenergic ... 11931617
Alpha-1B adrenergic receptor Ki = 27.54 nM 7.56 Affinity constant on CHO cells expressing Human recombinant Alpha-1B adrenergic ... 11931617
Alpha-1D adrenergic receptor Kd = 61.66 nM 7.21 Antagonistic affinity tested against isolated Rat Thoracic Aorta Alpha-1D adrene... 11931617
Alpha-1A adrenergic receptor Kd = 107.15 nM 6.97 Antagonistic affinity tested against isolated Rat Prostate Alpha-1A adrenergic r... 11931617
Alpha-1A adrenergic receptor Kd = 208.93 nM 6.68 Antagonistic affinity tested against isolated Rat Prostatic Vas Deferens Alpha-1... 11931617
Alpha-1B adrenergic receptor Kd = 302.0 nM 6.52 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