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

CHEMBL4091934

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
COc1cccc(CC[N+](C)(C)C)c1.O=C[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4091934
Phase Preclinical
Structure Type MOL
InChI Key IWYIVUSCDFVNHC-UHFFFAOYSA-M
Parent Compound CHEMBL4115997
Active Moiety CHEMBL4115997
3
Targets
23
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

194.3
MW (Da)
1.94
ALogP
1
HBA
0
HBD
9.2
PSA (Ų)
0.67
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 C13H21NO3
MW 239.32
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.38

Activity Summary

EC50 15 meas. best 6.27
Ki 8 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 6.27 5.655 537.0 4
Muscarinic acetylcholine receptor M2
CHEMBL211
 EC50 6.08 5.2667 830.0 9
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.04 4.9767 9100.0 3
Muscarinic acetylcholine receptor M3
CHEMBL245
 EC50 5.0 4.99 10000.0 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 4.48 4.3467 33000.0 3
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 4.09 4.09 81000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 EC50 = 540.0 nM 6.27 Agonist activity at recombinant human muscarinic M1 receptor expressed in CHO ce... 29094937
Muscarinic acetylcholine receptor M1 EC50 = 537.03 nM 6.27 Agonist activity at recombinant human muscarinic M1 receptor expressed in CHO ce... 29094937
Muscarinic acetylcholine receptor M2 EC50 = 831.76 nM 6.08 Agonist activity at recombinant human muscarinic M2 receptor expressed in CHO ce... 29094937
Muscarinic acetylcholine receptor M2 EC50 = 830.0 nM 6.08 Agonist activity at recombinant human muscarinic M2 receptor expressed in CHO ce... 29094937
Muscarinic acetylcholine receptor M2 EC50 = 6309.57 nM 5.2 Agonist activity at recombinant human muscarinic M2 receptor expressed in HEK293... 29094937
Muscarinic acetylcholine receptor M2 EC50 = 6300.0 nM 5.2 Agonist activity at recombinant human muscarinic M2 receptor expressed in HEK293... 29094937
Muscarinic acetylcholine receptor M2 EC50 = 7762.47 nM 5.11 Agonist activity at Gi/o protein-coupled recombinant human muscarinic M2 recepto... 29094937
Muscarinic acetylcholine receptor M2 EC50 = 7800.0 nM 5.11 Agonist activity at Gi/o protein-coupled recombinant human muscarinic M2 recepto... 29094937
Muscarinic acetylcholine receptor M1 EC50 = 9120.11 nM 5.04 Agonist activity at Gq/11 coupled recombinant human muscarinic M1 AChR expressed... 29094937
Muscarinic acetylcholine receptor M1 EC50 = 9100.0 nM 5.04 Agonist activity at Gq/11 coupled recombinant human muscarinic M1 AChR expressed... 29094937
Muscarinic acetylcholine receptor M2 Ki = 9100.0 nM 5.04 Displacement of [3H]N-methyl-scopolamine from human recombinant muscarinic M2 re... 29094937
Muscarinic acetylcholine receptor M2 Ki = 9120.11 nM 5.04 Displacement of [3H]N-methyl-scopolamine from human recombinant muscarinic M2 re... 29094937
Muscarinic acetylcholine receptor M3 EC50 = 10000.0 nM 5.0 Agonist activity at Gq/11 coupled recombinant human muscarinic M3 AChR expressed... 29094937
Muscarinic acetylcholine receptor M3 EC50 = 10471.29 nM 4.98 Agonist activity at Gq/11 coupled recombinant human muscarinic M3 AChR expressed... 29094937
Muscarinic acetylcholine receptor M2 EC50 = 12000.0 nM 4.92 Agonist activity at human recombinant muscarinic M2 receptor co-expressed with G... 29094937
Muscarinic acetylcholine receptor M2 EC50 = 14000.0 nM 4.85 Agonist activity at recombinant human muscarinic M2 receptor expressed in HEK293... 29094937
Muscarinic acetylcholine receptor M2 EC50 = 14125.38 nM 4.85 Agonist activity at recombinant human muscarinic M2 receptor expressed in HEK293... 29094937
Muscarinic acetylcholine receptor M2 Ki = 14000.0 nM 4.85 Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarin... 29094937
Muscarinic acetylcholine receptor M1 Ki = 33000.0 nM 4.48 Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarin... 29094937
Muscarinic acetylcholine receptor M1 Ki = 52480.75 nM 4.28 Displacement of [3H]N-methyl-scopolamine from human recombinant muscarinic M1 re... 29094937

Literature References

PubMed DOI Target Context # Activities
29094937 10.1021/acs.jmedchem.7b01113 Muscarinic acetylcholine receptor M2 18
29094937 10.1021/acs.jmedchem.7b01113 Muscarinic acetylcholine receptor M1 9
29094937 10.1021/acs.jmedchem.7b01113 Muscarinic acetylcholine receptor M3 7

Data from ChEMBL 36 via Core Engine