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Compound Detail

CHEMBL1243075

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COc1ccc2c(c1)CCC(=O)N2CCCN1CCC(NC(=O)Cc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1243075
Phase Preclinical
Structure Type MOL
InChI Key UKRRWVUULVILFQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
3.19
ALogP
4
HBA
1
HBD
61.9
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 C26H33N3O3
MW 435.57
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.29

Activity Summary

EC50 1 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 6.25 6.25 560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 EC50 = 560.0 nM 6.25 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

Data from ChEMBL 36 via Core Engine