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

CHEMBL2042401

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
CC[C@@H]1COC[C@@H](C[N+](C)(C)C)O1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2042401
Phase Preclinical
Structure Type MOL
InChI Key LEGDVZOKNFCETQ-DHTOPLTISA-M
Parent Compound CHEMBL2078965
Active Moiety CHEMBL2078965
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

188.3
MW (Da)
0.89
ALogP
2
HBA
0
HBD
18.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H22INO2
MW 315.20
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 0.55

Activity Summary

Ki 2 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 4.74 4.74 18197.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 4.09 4.09 81283.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 18197.01 nM 4.74 Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expres... 22243489
Muscarinic acetylcholine receptor M3 Ki = 81283.05 nM 4.09 Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expres... 22243489

Literature References

PubMed DOI Target Context # Activities
22243489 10.1021/jm2013216 Unchecked 6
22243489 10.1021/jm2013216 Muscarinic acetylcholine receptor M5 1
22243489 10.1021/jm2013216 Muscarinic acetylcholine receptor M4 1
22243489 10.1021/jm2013216 Muscarinic acetylcholine receptor M3 1
22243489 10.1021/jm2013216 Muscarinic acetylcholine receptor M2 1
22243489 10.1021/jm2013216 Muscarinic acetylcholine receptor M1 1

Data from ChEMBL 36 via Core Engine