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Compound Detail

CHEMBL2112073

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COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112073
Phase Preclinical
Structure Type MOL
InChI Key ZDDVINUQFJEMFL-HNAYVOBHSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
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 9.33
Kd 4 meas. best 8.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 9.33 8.685 0.5 2
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 9.03 8.615 0.9 2
Rattus norvegicus
CHEMBL376
 Kd 8.71 8.15 1.9 2
Canis familiaris
CHEMBL373
 Kd 8.63 8.18 2.3 2
Alpha-1B adrenergic receptor
CHEMBL3122
 Ki 8.58 8.215 2.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.47 nM 9.33 In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adr... 10780916
Alpha-1D adrenergic receptor Ki = 0.94 nM 9.03 In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adr... 10780916
Rattus norvegicus Kd = 1.95 nM 8.71 Antagonist dissociation constant in rat vas deferens 10780916
Canis familiaris Kd = 2.344 nM 8.63 Antagonist dissociation constant in dog prostate 10780916
Alpha-1B adrenergic receptor Ki = 2.62 nM 8.58 In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adr... 10780916
Alpha-1D adrenergic receptor Ki = 6.28 nM 8.2 In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adr... 10780916
Alpha-1A adrenergic receptor Ki = 9.03 nM 8.04 In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adr... 10780916
Alpha-1B adrenergic receptor Ki = 14.01 nM 7.85 In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adr... 10780916
Canis familiaris Kd = 18.62 nM 7.73 Intraurethral pressure (IUP) in Beagle dogs values are expressed as pseudo pA2 v... 10780916
Rattus norvegicus Kd = 25.7 nM 7.59 Antagonist dissociation constant in rat spleen 10780916

Literature References

PubMed DOI Target Context # Activities
10780916 10.1021/jm990567u Rattus norvegicus 3
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
10780916 10.1021/jm990567u Canis familiaris 2

Data from ChEMBL 36 via Core Engine