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Compound Detail

CHEMBL4089376

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Cc1c(Cl)c(OCC(=O)N2CCN(C)CC2)nc2sc(C(=O)NC3CC3)c(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4089376
Phase Preclinical
Structure Type MOL
InChI Key TYTGOXSAAQWLPJ-UHFFFAOYSA-N
2
Targets
9
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

437.9
MW (Da)
1.89
ALogP
7
HBA
2
HBD
100.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24ClN5O3S
MW 437.95
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.82

Activity Summary

Ki 5 meas. best 5.45
EC50 3 meas. best 7.55
Kd 1 meas. best 5.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M4
CHEMBL1821
 EC50 7.55 7.55 28.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 EC50 5.5 5.5 3200.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 5.45 5.45 3548.1 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.45 5.194 3548.1 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M4 EC50 = 28.0 nM 7.55 Positive allosteric modulation of human muscarinic M4 receptor expressed in HEK2... 38888621
Muscarinic acetylcholine receptor M2 EC50 = 3200.0 nM 5.5 Positive allosteric modulation of human muscarinic M2 receptor expressed in HEK2... 38888621
Muscarinic acetylcholine receptor M2 Kd = 3548.13 nM 5.45 Displacement of [3H]UNSW-MK259 from human muscarinic acetylcholine receptor M2 e... 28388054
Muscarinic acetylcholine receptor M2 Ki = 3548.13 nM 5.45 Displacement of 4-(2-((1E,3E)-5-((E)-3,3-Dimethyl-1-(6-oxo-6-((2-(4-(4-(1-(2-oxo... 32233403
Muscarinic acetylcholine receptor M2 Ki = 5495.41 nM 5.26 Displacement of [3H]UNSW-MK259 from human muscarinic acetylcholine receptor M2 e... 28388054
Muscarinic acetylcholine receptor M2 Ki = 6456.54 nM 5.19 Displacement of 4-(2-((1E,3E)-5-((E)-3,3-Dimethyl-1-(6-oxo-6-((2-(4-(4-(1-(2-oxo... 32233403
Muscarinic acetylcholine receptor M2 Ki = 9120.11 nM 5.04 Displacement of 4-(2-((1E,3E)-5-((E)-3,3-Dimethyl-1-(6-oxo-6-((2-(3-(1-(4-(1-(2-... 32233403
Muscarinic acetylcholine receptor M2 Ki = 9332.54 nM 5.03 Displacement of 4-(2-((1E,3E)-5-((E)-1-(6-((3,5-Bis((2-(3-(1-(4-(1-(2-oxo-2-(11-... 32233403

Literature References

PubMed DOI Target Context # Activities
28388054 10.1021/acs.jmedchem.6b01892 Muscarinic acetylcholine receptor M2 4
32233403 10.1021/acs.jmedchem.9b02172 Muscarinic acetylcholine receptor M2 4
38888621 10.1021/acs.jmedchem.4c00293 Muscarinic acetylcholine receptor M4 4
38888621 10.1021/acs.jmedchem.4c00293 Muscarinic acetylcholine receptor M2 2

Data from ChEMBL 36 via Core Engine