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

CHEMBL390842

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 CHEMBL390842
Phase Preclinical
Structure Type MOL
InChI Key KUBKWLQZGDWVNE-OULXEKPRSA-M
Parent Compound CHEMBL259662
Active Moiety CHEMBL259662
5
Targets
25
Activities
2
Assay Types
0
PK Parameters
20
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 20 meas. best 5.9
EC50 5 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 EC50 6.39 6.39 407.4 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.9 5.795 1258.9 4
Muscarinic acetylcholine receptor M4
CHEMBL1821
 EC50 5.55 5.55 2818.4 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.47 5.2075 3388.4 4
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.34 5.1675 4570.9 4
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 5.01 4.9575 9772.4 4
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 4.89 4.6125 12882.5 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 EC50 = 407.38 nM 6.39 Agonist activity at human muscarinic M3 receptor expressed in CHO cells 17084634
Muscarinic acetylcholine receptor M2 Ki = 1258.93 nM 5.9 Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CH... 18077164
Muscarinic acetylcholine receptor M2 Ki = 1584.89 nM 5.8 Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells... 19896386
Muscarinic acetylcholine receptor M2 Ki = 1584.89 nM 5.8 Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expres... 22243489
Muscarinic acetylcholine receptor M2 Ki = 2089.3 nM 5.68 Displacement of [3H]NMS from human muscarinic M2 receptor transfected in CHO cel... 24980056
Muscarinic acetylcholine receptor M4 EC50 = 2818.38 nM 5.55 Agonist activity at human muscarinic M4 receptor expressed in CHO cells 17084634
Muscarinic acetylcholine receptor M3 Ki = 3388.44 nM 5.47 Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CH... 18077164
Muscarinic acetylcholine receptor M5 Ki = 4570.88 nM 5.34 Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CH... 18077164
Muscarinic acetylcholine receptor M3 Ki = 7585.78 nM 5.12 Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells... 19896386
Muscarinic acetylcholine receptor M3 Ki = 7585.78 nM 5.12 Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expres... 22243489
Muscarinic acetylcholine receptor M3 Ki = 7585.78 nM 5.12 Displacement of [3H]NMS from human muscarinic M3 receptor transfected in CHO cel... 24980056
Muscarinic acetylcholine receptor M5 Ki = 7762.47 nM 5.11 Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells... 19896386
Muscarinic acetylcholine receptor M5 Ki = 7762.47 nM 5.11 Displacement of [3H]NMS from human muscarinic M5 receptor transfected in CHO cel... 24980056
Muscarinic acetylcholine receptor M5 Ki = 7762.47 nM 5.11 Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expres... 22243489
Muscarinic acetylcholine receptor M4 Ki = 9772.37 nM 5.01 Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CH... 18077164
Muscarinic acetylcholine receptor M4 Ki = 11481.54 nM 4.94 Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells... 19896386
Muscarinic acetylcholine receptor M4 Ki = 11481.54 nM 4.94 Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expres... 22243489
Muscarinic acetylcholine receptor M4 Ki = 11481.54 nM 4.94 Displacement of [3H]NMS from human muscarinic M4 receptor transfected in CHO cel... 24980056
Muscarinic acetylcholine receptor M1 Ki = 12882.5 nM 4.89 Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CH... 18077164
Muscarinic acetylcholine receptor M1 Ki = 30199.52 nM 4.52 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells... 19896386

Literature References

PubMed DOI Target Context # Activities
24980056 10.1016/j.bmcl.2014.06.020 Unchecked 8
19896386 10.1016/j.bmc.2009.10.027 Unchecked 6
18077164 10.1016/j.bmcl.2007.11.073 Unchecked 6
17084634 10.1016/j.bmc.2006.10.040 Muscarinic acetylcholine receptor M3 5
17084634 10.1016/j.bmc.2006.10.040 Muscarinic acetylcholine receptor M2 4
17084634 10.1016/j.bmc.2006.10.040 Muscarinic acetylcholine receptor M1 4
22243489 10.1021/jm2013216 Unchecked 4
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
17084634 10.1016/j.bmc.2006.10.040 Muscarinic acetylcholine receptor M4 3
17084634 10.1016/j.bmc.2006.10.040 Muscarinic acetylcholine receptor M5 2
19896386 10.1016/j.bmc.2009.10.027 Muscarinic acetylcholine receptor M4 1
24980056 10.1016/j.bmcl.2014.06.020 Muscarinic acetylcholine receptor M2 1
22243489 10.1021/jm2013216 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 M5 1
19896386 10.1016/j.bmc.2009.10.027 Muscarinic acetylcholine receptor M2 1
18077164 10.1016/j.bmcl.2007.11.073 Muscarinic acetylcholine receptor M5 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 M2 1

Data from ChEMBL 36 via Core Engine