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

CHEMBL569729

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)CCCC1c1ccc(C(O)(c2ccccc2)c2ccccc2)o1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL569729
Phase Preclinical
Structure Type MOL
InChI Key KVJBFFFRSBLVFJ-UHFFFAOYSA-M
Parent Compound CHEMBL1197389
Active Moiety CHEMBL1197389
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

348.5
MW (Da)
4.48
ALogP
2
HBA
1
HBD
33.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26INO2
MW 475.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.51

Activity Summary

Ki 5 meas. best 7.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 7.63 7.63 23.4 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.5 7.5 31.6 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 7.44 7.44 36.3 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 7.43 7.43 37.1 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.19 7.19 64.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 23.44 nM 7.63 Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CH... 19928767
Muscarinic acetylcholine receptor M2 Ki = 31.62 nM 7.5 Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CH... 19928767
Muscarinic acetylcholine receptor M3 Ki = 36.31 nM 7.44 Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CH... 19928767
Muscarinic acetylcholine receptor M5 Ki = 37.15 nM 7.43 Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CH... 19928767
Muscarinic acetylcholine receptor M4 Ki = 64.57 nM 7.19 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