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Compound Detail

CHEMBL289361

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COc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)CC21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL289361
Phase Preclinical
Structure Type MOL
InChI Key ZDDVINUQFJEMFL-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
3.57
ALogP
6
HBA
1
HBD
67.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25N3O3S
MW 447.56
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.84

Activity Summary

Ki 6 meas. best 9.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 9.43 9.315 0.4 2
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 9.19 9.08 0.6 2
Alpha-1B adrenergic receptor
CHEMBL3122
 Ki 8.59 8.525 2.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1D adrenergic receptor Ki = 0.37 nM 9.43 In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adr... 10780916
Alpha-1D adrenergic receptor Ki = 0.63 nM 9.2 In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adr... 10780916
Alpha-1A adrenergic receptor Ki = 0.64 nM 9.19 In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adr... 10780916
Alpha-1A adrenergic receptor Ki = 1.08 nM 8.97 In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adr... 10780916
Alpha-1B adrenergic receptor Ki = 2.57 nM 8.59 In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adr... 10780916
Alpha-1B adrenergic receptor Ki = 3.43 nM 8.46 In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adr... 10780916

Literature References

PubMed DOI Target Context # Activities
10780916 10.1021/jm990567u Alpha-1A adrenergic receptor 2
10780916 10.1021/jm990567u Alpha-1B adrenergic receptor 2
10780916 10.1021/jm990567u Alpha-1D adrenergic receptor 2
10780916 10.1021/jm990567u Unchecked 2

Data from ChEMBL 36 via Core Engine