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Compound Detail

CHEMBL290387

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COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ncc(Cl)nc54)c3=O)C[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL290387
Phase Preclinical
Structure Type MOL
InChI Key HEMYMELEKVSREK-SWLSCSKDSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

484.0
MW (Da)
3.02
ALogP
8
HBA
1
HBD
93.1
PSA (Ų)
0.48
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 C23H22ClN5O3S
MW 483.98
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.92

Activity Summary

Ki 6 meas. best 9.16
Kd 3 meas. best 9.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Canis familiaris
CHEMBL373
 Kd 9.35 9.35 0.4 1
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 9.16 9.16 0.7 2
Rattus norvegicus
CHEMBL376
 Kd 8.96 8.155 1.1 2
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 8.42 8.42 3.8 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.46 7.46 35.1 1
Alpha-1B adrenergic receptor
CHEMBL3122
 Ki 7.46 7.46 35.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Canis familiaris Kd = 0.4467 nM 9.35 Antagonist dissociation constant in dog prostate, number of determinations => 3. 10780916
Alpha-1A adrenergic receptor Ki = 0.69 nM 9.16 Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland 11384242
Alpha-1A adrenergic receptor Ki = 0.69 nM 9.16 In vitro binding affinity using [3H]prazosin as radioligand against adrenoceptor... 10780916
Rattus norvegicus Kd = 1.096 nM 8.96 Antagonist dissociation constant in rat vas deferens, number of determinations =... 10780916
Alpha-1D adrenergic receptor Ki = 3.83 nM 8.42 Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells 11384242
Alpha-1D adrenergic receptor Ki = 3.83 nM 8.42 In vitro binding affinity using [3H]prazosin as radioligand against adrenoceptor... 10780916
Alpha-1B adrenergic receptor Ki = 35.1 nM 7.46 Binding affinity to hamster alpha-1B adrenergic receptor 11384242
Alpha-1B adrenergic receptor Ki = 35.1 nM 7.46 In vitro binding affinity using [3H]prazosin as radioligand against adrenoceptor... 10780916
Rattus norvegicus Kd = 44.67 nM 7.35 Antagonist dissociation constant in rat spleen, number of determinations => 3. 10780916

Literature References

PubMed DOI Target Context # Activities
10780916 10.1021/jm990567u Rattus norvegicus 3
10780916 10.1021/jm990567u Canis familiaris 2
11384242 10.1021/jm000541z Alpha-1A adrenergic receptor 1
11384242 10.1021/jm000541z Alpha-1B adrenergic receptor 1
11384242 10.1021/jm000541z Alpha-1D adrenergic receptor 1
10780916 10.1021/jm990567u Alpha-1A adrenergic receptor 1
10780916 10.1021/jm990567u Alpha-1B adrenergic receptor 1
10780916 10.1021/jm990567u Alpha-1D adrenergic receptor 1

Data from ChEMBL 36 via Core Engine