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Compound Detail

CHEMBL45452

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C[N+](C)(C)C[C@@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45452
Phase Preclinical
Structure Type MOL
InChI Key LAWODBWCXWPBOU-STYNFMPRSA-M
Parent Compound CHEMBL1178838
Active Moiety CHEMBL1178838
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

320.5
MW (Da)
4.26
ALogP
2
HBA
0
HBD
9.2
PSA (Ų)
0.77
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 C19H30INOS
MW 447.43
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.44

Activity Summary

Kd 12 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 Kd 8.57 8.1356 2.7 9
Rattus norvegicus
CHEMBL376
 Kd 8.29 7.9833 5.1 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus Kd = 2.692 nM 8.57 Tested for antimuscarinic potency on guinea pig ileum 3411599
Rattus norvegicus Kd = 5.129 nM 8.29 Tested for antimuscarinic potency on rat bladder 3411599
Cavia porcellus Kd = 5.495 nM 8.26 Tested for antimuscarinic potency on guinea pig ileum 3411599
Cavia porcellus Kd = 7.244 nM 8.14 Tested for antimuscarinic potency on guinea pig heart rate 3411599
Cavia porcellus Kd = 7.762 nM 8.11 Tested for antimuscarinic potency on guinea pig heart force 3411599
Cavia porcellus Kd = 7.943 nM 8.1 Tested for antimuscarinic potency on guinea pig heart force 3411599
Cavia porcellus Kd = 8.511 nM 8.07 Tested for antimuscarinic potency on guinea pig heart force 3411599
Cavia porcellus Kd = 8.71 nM 8.06 Tested for antimuscarinic potency on guinea pig heart rate 3411599
Rattus norvegicus Kd = 8.913 nM 8.05 Tested for antimuscarinic potency on rat bladder 3411599
Cavia porcellus Kd = 8.913 nM 8.05 Tested for antimuscarinic potency on guinea pig heart rate 3411599
Cavia porcellus Kd = 13.8 nM 7.86 Tested for antimuscarinic potency on guinea pig ileum 3411599
Rattus norvegicus Kd = 24.55 nM 7.61 Tested for antimuscarinic potency on rat bladder 3411599

Literature References

PubMed DOI Target Context # Activities
3411599 10.1021/jm00117a007 Cavia porcellus 9
3411599 10.1021/jm00117a007 Rattus norvegicus 3

Data from ChEMBL 36 via Core Engine