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Compound Detail

CHEMBL3354078

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O=C1CCc2ccccc2N1CCCN1CCC(CCCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3354078
Phase Preclinical
Structure Type MOL
InChI Key LOOAMMHLLVGAEL-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

669.0
MW (Da)
8.66
ALogP
4
HBA
0
HBD
47.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H64N4O2
MW 669.01
Aromatic Rings 2
Heavy Atoms 49
NP-Likeness -0.40

Activity Summary

Ki 5 meas. best 7.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 7.53 7.53 29.5 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.49 7.49 32.4 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 7.31 7.31 49.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 7.24 7.24 57.5 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.1 7.1 79.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 29.51 nM 7.53 Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M4 Ki = 32.36 nM 7.49 Displacement of [3H]NMS from human M4 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M5 Ki = 48.98 nM 7.31 Displacement of [3H]NMS from human M5 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M3 Ki = 57.54 nM 7.24 Displacement of [3H]NMS from human M3 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M2 Ki = 79.43 nM 7.1 Displacement of [3H]NMS from human M2 receptor expressed in CHO cells by micropl... 25275964

Literature References

PubMed DOI Target Context # Activities
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M1 1
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M2 1
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M3 1
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M4 1
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M5 1

Data from ChEMBL 36 via Core Engine