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Compound Detail

CHEMBL54113

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[N-]=[N+]=Nc1ccc(C(=O)NCCCNCCCCCCNCCCCCCCCNCCCCCCN)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL54113
Phase Preclinical
Structure Type MOL
InChI Key RAJZMFGCSIPKIZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

560.8
MW (Da)
5.64
ALogP
7
HBA
6
HBD
160.2
PSA (Ų)
0.03
QED
3
Ro5 Violations
28
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H56N8O2
MW 560.83
Aromatic Rings 1
Heavy Atoms 40
NP-Likeness -0.19

Activity Summary

IC50 1 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.39 6.39 407.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 407.38 nM 6.39 Antagonism of carbachol action on nAChR of isolated frog rectus abdominus. 11960498

Literature References

PubMed DOI Target Context # Activities
11960498 10.1021/jm011067f Unchecked 1
11960498 10.1021/jm011067f Acetylcholine receptor 1
11960498 10.1021/jm011067f Muscarinic acetylcholine receptor M2 1
11960498 10.1021/jm011067f Muscarinic acetylcholine receptor M3 1

Data from ChEMBL 36 via Core Engine