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Compound Detail

CHEMBL2112955

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O=C(CCNC(=O)CNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NC[C@H]1CCCN(CC2CCCCC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112955
Phase Preclinical
Structure Type MOL
InChI Key VWBQUAMKHIBZSG-JGCGQSQUSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

622.9
MW (Da)
5.44
ALogP
4
HBA
3
HBD
90.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H50N4O3
MW 622.85
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness -0.85

Activity Summary

Ki 5 meas. best 9.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.51 9.51 0.3 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.85 7.85 14.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.52 7.52 30.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 7.43 7.43 37.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.31 nM 9.51 Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells ... 11831911
Muscarinic acetylcholine receptor M4 Ki = 14.0 nM 7.85 Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells ... 11831911
Muscarinic acetylcholine receptor M2 Ki = 30.0 nM 7.52 Binding affinity (Ki) against binding of [3H]NMS to membranes from CHO cells exp... 11831911
Muscarinic acetylcholine receptor M5 Ki = 37.0 nM 7.43 Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells ... 11831911
Muscarinic acetylcholine receptor M1 Ki = 120.0 nM 6.92 Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells ... 11831911

Literature References

PubMed DOI Target Context # Activities
11831911 10.1021/jm010480k Rattus norvegicus 3
11831911 10.1021/jm010480k Unchecked 2
11831911 10.1021/jm010480k Muscarinic acetylcholine receptor M3 1
11831911 10.1021/jm010480k Muscarinic acetylcholine receptor M1 1
11831911 10.1021/jm010480k Muscarinic acetylcholine receptor M2 1
11831911 10.1021/jm010480k Muscarinic acetylcholine receptor M4 1
11831911 10.1021/jm010480k Muscarinic acetylcholine receptor M5 1
11831911 10.1021/jm010480k Muscarinic acetylcholine receptor M1 and M3 1
11831911 10.1021/jm010480k Muscarinic acetylcholine receptors; M2 & M3 1

Data from ChEMBL 36 via Core Engine