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Compound Detail

CHEMBL159935

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CC(C)c1noc(C2=CCCN(C)C2)n1.O=C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL159935
Phase Preclinical
Structure Type MOL
InChI Key BCUHNIMNTFZYNS-UHFFFAOYSA-N
Parent Compound CHEMBL1181228
Active Moiety CHEMBL1181228
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

207.3
MW (Da)
1.91
ALogP
4
HBA
0
HBD
42.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H19N3O5
MW 297.31
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.02

Activity Summary

IC50 2 meas. best 6.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 6.74 5.77 182.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor IC50 = 182.0 nM 6.74 In vitro binding affinity to muscarinic acetylcholine receptor site in rat brain... 1995893
Muscarinic acetylcholine receptor IC50 = 15800.0 nM 4.8 In Vitro binding affinity to the muscarinic acetylcholine receptor site in rat b... 1995893

Literature References

PubMed DOI Target Context # Activities
1995893 10.1021/jm00106a033 Muscarinic acetylcholine receptor 5
1995893 10.1021/jm00106a033 Muscarinic acetylcholine receptor M3 1

Data from ChEMBL 36 via Core Engine