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

CHEMBL404557

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

Basic Information

ChEMBL ID CHEMBL404557
Phase Preclinical
Structure Type MOL
InChI Key KUBKWLQZGDWVNE-VTLYIQCISA-M
Parent Compound CHEMBL1185281
Active Moiety CHEMBL1185281
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

174.3
MW (Da)
0.50
ALogP
2
HBA
0
HBD
18.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H20INO2
MW 301.17
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness 0.67

Activity Summary

Ki 7 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.31 4.76 4897.8 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 4.45 4.33 35481.3 2
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 4.17 4.115 67608.3 2
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 4.06 4.06 87096.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 4897.79 nM 5.31 Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells... 19896386
Muscarinic acetylcholine receptor M3 Ki = 35481.34 nM 4.45 Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells... 19896386
Muscarinic acetylcholine receptor M2 Ki = 61659.5 nM 4.21 Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CH... 18077164
Muscarinic acetylcholine receptor M3 Ki = 61659.5 nM 4.21 Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CH... 18077164
Muscarinic acetylcholine receptor M5 Ki = 67608.3 nM 4.17 Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells... 19896386
Muscarinic acetylcholine receptor M5 Ki = 87096.36 nM 4.06 Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CH... 18077164
Muscarinic acetylcholine receptor M4 Ki = 87096.36 nM 4.06 Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells... 19896386

Literature References

PubMed DOI Target Context # Activities
19896386 10.1016/j.bmc.2009.10.027 Unchecked 6
18077164 10.1016/j.bmcl.2007.11.073 Unchecked 5
18077164 10.1016/j.bmcl.2007.11.073 Muscarinic acetylcholine receptor M3 3
19896386 10.1016/j.bmc.2009.10.027 Muscarinic acetylcholine receptor M3 3
18077164 10.1016/j.bmcl.2007.11.073 Muscarinic acetylcholine receptor M1 1
18077164 10.1016/j.bmcl.2007.11.073 Muscarinic acetylcholine receptor M2 1
18077164 10.1016/j.bmcl.2007.11.073 Muscarinic acetylcholine receptor M4 1
18077164 10.1016/j.bmcl.2007.11.073 Muscarinic acetylcholine receptor M5 1
19896386 10.1016/j.bmc.2009.10.027 Muscarinic acetylcholine receptor M1 1
19896386 10.1016/j.bmc.2009.10.027 Muscarinic acetylcholine receptor M2 1
19896386 10.1016/j.bmc.2009.10.027 Muscarinic acetylcholine receptor M4 1
19896386 10.1016/j.bmc.2009.10.027 Muscarinic acetylcholine receptor M5 1

Data from ChEMBL 36 via Core Engine