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Compound Detail

CHEMBL2112957

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

Basic Information

ChEMBL ID CHEMBL2112957
Phase Preclinical
Structure Type MOL
InChI Key UCBXWLPRAVDTBU-UZNICKRLSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

689.0
MW (Da)
6.80
ALogP
4
HBA
1
HBD
73.0
PSA (Ų)
0.23
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H56N4O3
MW 688.96
Aromatic Rings 3
Heavy Atoms 51
NP-Likeness -0.74

Activity Summary

Ki 5 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.6 9.6 0.2 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 9.09 9.09 0.8 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 8.64 8.64 2.3 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 7.85 7.85 14.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.25 nM 9.6 Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells ... 11831911
Muscarinic acetylcholine receptor M2 Ki = 0.82 nM 9.09 Binding affinity (Ki) against binding of [3H]NMS to membranes from CHO cells exp... 11831911
Muscarinic acetylcholine receptor M4 Ki = 2.3 nM 8.64 Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells ... 11831911
Muscarinic acetylcholine receptor M1 Ki = 14.0 nM 7.85 Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells ... 11831911
Muscarinic acetylcholine receptor M5 Ki = 150.0 nM 6.82 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