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Compound Detail

CHEMBL2112961

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O=C(CNC(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NC[C@H]1CCCN(CC2CCCCC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112961
Phase Preclinical
Structure Type MOL
InChI Key GVTZHKIAVNUTSV-GOJCVTOHSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

648.9
MW (Da)
5.93
ALogP
4
HBA
2
HBD
81.8
PSA (Ų)
0.24
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H52N4O3
MW 648.89
Aromatic Rings 3
Heavy Atoms 48
NP-Likeness -0.88

Activity Summary

Ki 5 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 8.66 8.66 2.2 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.89 7.89 13.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.37 7.37 43.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.82 6.82 150.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 2.2 nM 8.66 Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells ... 11831911
Muscarinic acetylcholine receptor M2 Ki = 13.0 nM 7.89 Binding affinity (Ki) against binding of [3H]NMS to membranes from CHO cells exp... 11831911
Muscarinic acetylcholine receptor M4 Ki = 43.0 nM 7.37 Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells ... 11831911
Muscarinic acetylcholine receptor M1 Ki = 150.0 nM 6.82 Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells ... 11831911
Muscarinic acetylcholine receptor M5 Ki = 2000.0 nM 5.7 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 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