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

CHEMBL569712

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(c2ccccc2)C2CCCCC2)o1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL569712
Phase Preclinical
Structure Type MOL
InChI Key FZOPTRUFUOFHSM-UHFFFAOYSA-M
Parent Compound CHEMBL1197387
Active Moiety CHEMBL1197387
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

338.5
MW (Da)
5.90
ALogP
1
HBA
0
HBD
13.1
PSA (Ų)
0.63
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 C23H32INO
MW 465.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.53

Activity Summary

Ki 5 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 8.18 8.18 6.6 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 8.05 8.05 8.9 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 7.81 7.81 15.5 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.76 7.76 17.4 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.71 7.71 19.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 6.607 nM 8.18 Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CH... 19928767
Muscarinic acetylcholine receptor M3 Ki = 8.913 nM 8.05 Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CH... 19928767
Muscarinic acetylcholine receptor M5 Ki = 15.49 nM 7.81 Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CH... 19928767
Muscarinic acetylcholine receptor M2 Ki = 17.38 nM 7.76 Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CH... 19928767
Muscarinic acetylcholine receptor M4 Ki = 19.5 nM 7.71 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