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Compound Detail

CHEMBL3354071

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CN1CCC=C(c2nsnc2OCCCCCCCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3354071
Phase Preclinical
Structure Type MOL
InChI Key FNCJWKNHUAURLL-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

650.0
MW (Da)
8.40
ALogP
7
HBA
0
HBD
61.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H59N5O2S
MW 649.99
Aromatic Rings 2
Heavy Atoms 46
NP-Likeness -0.64

Activity Summary

Ki 5 meas. best 7.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.84 7.84 14.4 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 7.51 7.51 30.9 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 7.35 7.35 44.7 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 7.35 7.35 44.7 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.07 7.07 85.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M4 Ki = 14.45 nM 7.84 Displacement of [3H]NMS from human M4 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M5 Ki = 30.9 nM 7.51 Displacement of [3H]NMS from human M5 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M1 Ki = 44.67 nM 7.35 Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M3 Ki = 44.67 nM 7.35 Displacement of [3H]NMS from human M3 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M2 Ki = 85.11 nM 7.07 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