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Compound Detail

CHEMBL2112959

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

Basic Information

ChEMBL ID CHEMBL2112959
Phase Preclinical
Structure Type MOL
InChI Key POGDAPYUQHRUOU-MGBGTMOVSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

636.9
MW (Da)
5.83
ALogP
4
HBA
3
HBD
90.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H52N4O3
MW 636.88
Aromatic Rings 3
Heavy Atoms 47
NP-Likeness -0.69

Activity Summary

Ki 5 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.12 9.12 0.8 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 7.52 7.52 30.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.51 7.51 31.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 7.44 7.44 36.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.36 7.36 44.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.76 nM 9.12 Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells ... 11831911
Muscarinic acetylcholine receptor M5 Ki = 30.0 nM 7.52 Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells ... 11831911
Muscarinic acetylcholine receptor M4 Ki = 31.0 nM 7.51 Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells ... 11831911
Muscarinic acetylcholine receptor M1 Ki = 36.0 nM 7.44 Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells ... 11831911
Muscarinic acetylcholine receptor M2 Ki = 44.0 nM 7.36 Binding affinity (Ki) against binding of [3H]NMS to membranes from CHO cells exp... 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