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Compound Detail

CHEMBL560571

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C[N+](C)(C)CC#CC(O)(c1cccs1)C1CCCC1

Basic Information

ChEMBL ID CHEMBL560571
Phase Preclinical
Structure Type MOL
InChI Key WZDQSTVAUGAKDJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

278.4
MW (Da)
2.84
ALogP
2
HBA
1
HBD
20.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H24NOS+
MW 278.44
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.17

Activity Summary

Ki 1 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Ki 7.1 7.1 79.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 79.43 nM 7.1 Inhibition of [3H]NMS binding to muscarinic receptor in mouse N4TG1 neuroblastom... 19409797

Literature References

PubMed DOI Target Context # Activities
19409797 10.1016/j.bmc.2009.04.001 Unchecked 1

Data from ChEMBL 36 via Core Engine