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Compound Detail

CHEMBL604771

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CC(C)CSC[C@H]1OC(n2cnc3c(N)nccc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL604771
Phase Preclinical
Structure Type MOL
InChI Key XDBKDRRIZBSEDB-WTGDJLFUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
1.02
ALogP
8
HBA
3
HBD
106.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H22N4O3S
MW 338.43
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.59

Activity Summary

IC50 1 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL2097162
 IC50 4.41 4.41 39000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor IC50 = 39000.0 nM 4.41 Ability to inhibit binding of [3H]QNB to Muscarinic acetylcholine receptor in cu... 3874962

Literature References

PubMed DOI Target Context # Activities
3874962 10.1021/jm00146a027 Muscarinic acetylcholine receptor 1

Data from ChEMBL 36 via Core Engine