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Compound Detail

CHEMBL1243010

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COc1cccc(CC(=O)NC2CCN(CCCN3C(=O)COc4ccccc43)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1243010
Phase Preclinical
Structure Type MOL
InChI Key PQBNTIOMKCBFPA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
2.63
ALogP
5
HBA
1
HBD
71.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N3O4
MW 437.54
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.42

Activity Summary

EC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 EC50 = 130.0 nM 6.89 Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells asses... 20684563

Literature References

PubMed DOI Target Context # Activities
20684563 10.1021/jm100697g Muscarinic acetylcholine receptor M1 2
20684563 10.1021/jm100697g Muscarinic acetylcholine receptor M2 1
20684563 10.1021/jm100697g Muscarinic acetylcholine receptor M3 1
20684563 10.1021/jm100697g Muscarinic acetylcholine receptor M4 1
20684563 10.1021/jm100697g Muscarinic acetylcholine receptor M5 1

Data from ChEMBL 36 via Core Engine