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

CHEMBL4640703

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
O=C(Nc1ccc(F)cc1-c1cccc(Cl)c1)OCC1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4640703
Phase Preclinical
Structure Type MOL
InChI Key HLWLKLSVJQAUNS-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

362.8
MW (Da)
4.69
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20ClFN2O2
MW 362.83
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.26

Activity Summary

EC50 3 meas. best 8.16
Ki 3 meas. best 10.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 10.08 10.08 0.1 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 9.47 9.47 0.3 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.24 8.24 5.7 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 EC50 8.16 7.8633 6.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.084 nM 10.08 Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transi... 32202101
Muscarinic acetylcholine receptor M1 Ki = 0.34 nM 9.47 Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transi... 32202101
Muscarinic acetylcholine receptor M2 Ki = 5.7 nM 8.24 Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor transi... 32202101
Muscarinic acetylcholine receptor M3 EC50 = 6.9 nM 8.16 Agonist activity at human muscarinic M3 receptor expressed in HEK293 cells asses... 32202101
Muscarinic acetylcholine receptor M3 EC50 = 14.0 nM 7.85 Antagonist activity at human muscarinic M3 receptor expressed in HEK293 assessed... 32202101
Muscarinic acetylcholine receptor M3 EC50 = 26.0 nM 7.58 Antagonist activity at muscarinic M3 receptor (unknown origin) expressed in HEK2... 32202101

Literature References

PubMed DOI Target Context # Activities
32202101 10.1021/acs.jmedchem.0c00297 Muscarinic acetylcholine receptor M3 9
32202101 10.1021/acs.jmedchem.0c00297 ADMET 8
32202101 10.1021/acs.jmedchem.0c00297 Muscarinic acetylcholine receptor M1 1
32202101 10.1021/acs.jmedchem.0c00297 Muscarinic acetylcholine receptor M2 1
32202101 10.1021/acs.jmedchem.0c00297 Muscarinic acetylcholine receptor M1 and M3 1
32202101 10.1021/acs.jmedchem.0c00297 Muscarinic acetylcholine receptors; M2 & M3 1

Data from ChEMBL 36 via Core Engine