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Compound Detail

CHEMBL4070155

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CCCN(CCC)CC1CCCCN1CCNC(=O)N1c2ccccc2NC(=O)c2cccnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4070155
Phase Preclinical
Structure Type MOL
InChI Key ARUZUNLAMRLHGR-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
4.47
ALogP
5
HBA
2
HBD
80.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H38N6O2
MW 478.64
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.13

Activity Summary

Ki 5 meas. best 8.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.76 8.322 1.7 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 1.738 nM 8.76 Displacement of [3H]UNSW-MK259 from human muscarinic acetylcholine receptor M2 e... 28388054
Muscarinic acetylcholine receptor M2 Ki = 1.95 nM 8.71 Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO-K9 c... 32233403
Muscarinic acetylcholine receptor M2 Ki = 4.898 nM 8.31 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 = 6.31 nM 8.2 Displacement of [3H]NMS from human muscarinic acetylcholine receptor M2 expresse... 28388054
Muscarinic acetylcholine receptor M2 Ki = 23.44 nM 7.63 Displacement of [3H]UR-AP060 from human muscarinic acetylcholine receptor M2 exp... 28388054

Literature References

PubMed DOI Target Context # Activities
28388054 10.1021/acs.jmedchem.6b01892 Muscarinic acetylcholine receptor M2 3
32233403 10.1021/acs.jmedchem.9b02172 Muscarinic acetylcholine receptor M2 2

Data from ChEMBL 36 via Core Engine