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Compound Detail

CHEMBL4636528

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O=C(Nc1ccc(F)cc1-c1ccc(F)c(Cl)c1)OCC1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4636528
Phase Preclinical
Structure Type MOL
InChI Key GUWDPEQJYFKDCE-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

380.8
MW (Da)
4.83
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.80
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 C19H19ClF2N2O2
MW 380.82
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.34

Activity Summary

Ki 6 meas. best 10.19
EC50 3 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 10.19 10.175 0.1 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 9.64 9.605 0.2 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.47 8.47 3.4 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 EC50 8.39 8.27 4.1 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.064 nM 10.19 Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expres... 36484801
Muscarinic acetylcholine receptor M3 Ki = 0.069 nM 10.16 Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transi... 32202101
Muscarinic acetylcholine receptor M1 Ki = 0.23 nM 9.64 Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expres... 36484801
Muscarinic acetylcholine receptor M1 Ki = 0.27 nM 9.57 Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transi... 32202101
Muscarinic acetylcholine receptor M2 Ki = 3.4 nM 8.47 Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor transi... 32202101
Muscarinic acetylcholine receptor M2 Ki = 3.4 nM 8.47 Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expres... 36484801
Muscarinic acetylcholine receptor M3 EC50 = 4.1 nM 8.39 Agonist activity at human muscarinic M3 receptor expressed in HEK293 cells asses... 32202101
Muscarinic acetylcholine receptor M3 EC50 = 4.1 nM 8.39 Antagonist activity at muscarinic M3 receptor (unknown origin) expressed in HEK2... 32202101
Muscarinic acetylcholine receptor M3 EC50 = 9.3 nM 8.03 Antagonist activity at human muscarinic M3 receptor expressed in HEK293 assessed... 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
36484801 10.1021/acs.jmedchem.2c01376 Muscarinic acetylcholine receptor M1 1
36484801 10.1021/acs.jmedchem.2c01376 Muscarinic acetylcholine receptor M2 1
36484801 10.1021/acs.jmedchem.2c01376 Muscarinic acetylcholine receptor M3 1
36484801 10.1021/acs.jmedchem.2c01376 Muscarinic acetylcholine receptor M1 and M3 1
36484801 10.1021/acs.jmedchem.2c01376 Muscarinic acetylcholine receptors; M2 & M3 1

Data from ChEMBL 36 via Core Engine