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

CHEMBL568870

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
C[N+]1(C)CCC[C@H]1c1ccc([C@](O)(c2ccccc2)C2CCCCC2)o1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL568870
Phase Preclinical
Structure Type MOL
InChI Key BEZNQWHLSZMASN-WCRWPNQISA-M
Parent Compound CHEMBL1197371
Active Moiety CHEMBL1197371
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

354.5
MW (Da)
5.01
ALogP
2
HBA
1
HBD
33.4
PSA (Ų)
0.78
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32INO2
MW 481.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.47

Activity Summary

Ki 5 meas. best 8.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 8.04 8.04 9.1 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 8.03 8.03 9.3 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 7.92 7.92 12.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.7 7.7 19.9 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.48 7.48 33.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 9.12 nM 8.04 Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CH... 19928767
Muscarinic acetylcholine receptor M3 Ki = 9.333 nM 8.03 Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CH... 19928767
Muscarinic acetylcholine receptor M5 Ki = 12.02 nM 7.92 Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CH... 19928767
Muscarinic acetylcholine receptor M2 Ki = 19.95 nM 7.7 Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CH... 19928767
Muscarinic acetylcholine receptor M4 Ki = 33.11 nM 7.48 Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CH... 19928767

Literature References

PubMed DOI Target Context # Activities
19928767 10.1021/jm901048j Muscarinic acetylcholine receptor M3 2
19928767 10.1021/jm901048j Muscarinic acetylcholine receptor M1 1
19928767 10.1021/jm901048j Muscarinic acetylcholine receptor M2 1
19928767 10.1021/jm901048j Muscarinic acetylcholine receptor M4 1
19928767 10.1021/jm901048j Muscarinic acetylcholine receptor M5 1
19928767 10.1021/jm901048j Unchecked 1
19928767 10.1021/jm901048j Muscarinic receptor 2 1
19928767 10.1021/jm901048j Muscarinic receptor 4 1

Data from ChEMBL 36 via Core Engine