Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL257431

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCN(CCCC)c1ccc(/C=C/c2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1.[Br-].[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL257431
Phase Preclinical
Structure Type MOL
InChI Key VZUVCAGXYLMFEC-UHFFFAOYSA-L
Parent Compound CHEMBL1182634
Active Moiety CHEMBL1182634
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

451.7
MW (Da)
6.82
ALogP
1
HBA
0
HBD
7.1
PSA (Ų)
0.20
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H49Br2N3
MW 611.55
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.24

Activity Summary

Ki 5 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 7.52 7.52 30.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 7.36 7.36 44.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.26 7.26 55.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 7.08 7.08 83.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.99 6.99 103.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 30.0 nM 7.52 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M3 recepto... 18042383
Muscarinic acetylcholine receptor M1 Ki = 44.0 nM 7.36 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M1 recepto... 18042383
Muscarinic acetylcholine receptor M2 Ki = 55.0 nM 7.26 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M2 recepto... 18042383
Muscarinic acetylcholine receptor M5 Ki = 83.0 nM 7.08 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M5 recepto... 18042383
Muscarinic acetylcholine receptor M4 Ki = 103.0 nM 6.99 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M4 recepto... 18042383

Literature References

PubMed DOI Target Context # Activities
18042383 10.1016/j.bmcl.2007.11.022 Muscarinic acetylcholine receptor M1 1
18042383 10.1016/j.bmcl.2007.11.022 Muscarinic acetylcholine receptor M2 1
18042383 10.1016/j.bmcl.2007.11.022 Muscarinic acetylcholine receptor M3 1
18042383 10.1016/j.bmcl.2007.11.022 Muscarinic acetylcholine receptor M4 1
18042383 10.1016/j.bmcl.2007.11.022 Muscarinic acetylcholine receptor M5 1

Data from ChEMBL 36 via Core Engine