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Compound Detail

CHEMBL545258

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CC(C)OC(=O)C1CN=C(N)NC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL545258
Phase Preclinical
Structure Type MOL
InChI Key RDZJEUGLJFNFEK-UHFFFAOYSA-N
Parent Compound CHEMBL1193791
Active Moiety CHEMBL1193791
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

185.2
MW (Da)
-0.53
ALogP
5
HBA
2
HBD
76.7
PSA (Ų)
0.57
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 C8H16ClN3O2
MW 221.69
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 0.57

Activity Summary

IC50 1 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor IC50 = 29000.0 nM 4.54 Affinity for muscarinic receptor in rat brain was measured by inhibition of [3H]... 8064804

Literature References

PubMed DOI Target Context # Activities
8064804 10.1021/jm00043a016 Muscarinic acetylcholine receptor 1
8064804 10.1021/jm00043a016 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine