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Compound Detail

CHEMBL3354068

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CN1CCC=C(c2nsnc2OCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3354068
Phase Preclinical
Structure Type MOL
InChI Key WTRLYZUEDFZGKI-UHFFFAOYSA-N
5
Targets
16
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

565.8
MW (Da)
6.06
ALogP
7
HBA
0
HBD
61.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H47N5O2S
MW 565.83
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -0.74

Activity Summary

IC50 6 meas. best 7.66
EC50 5 meas. best 7.73
Ki 5 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.1 9.1 0.8 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 9.05 9.05 0.9 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 9.04 9.04 0.9 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.86 8.86 1.4 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 8.64 8.64 2.3 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 EC50 7.73 7.59 18.6 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 7.66 6.7367 21.9 3
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 7.38 6.9733 41.7 3
Muscarinic acetylcholine receptor M4
CHEMBL1821
 IC50 6.84 6.32 144.5 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.7943 nM 9.1 Displacement of [3H]NMS from human M3 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M4 Ki = 0.8913 nM 9.05 Displacement of [3H]NMS from human M4 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M1 Ki = 0.912 nM 9.04 Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M2 Ki = 1.38 nM 8.86 Displacement of [3H]NMS from human M2 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M5 Ki = 2.291 nM 8.64 Displacement of [3H]NMS from human M5 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M4 EC50 = 18.62 nM 7.73 Agonist activity at human M4 receptor expressed in HEK293T cells by BRET based G... 25275964
Muscarinic acetylcholine receptor M1 IC50 = 21.88 nM 7.66 Antagonist activity at human M1 receptor expressed in HEK293T cells assessed as ... 25275964
Muscarinic acetylcholine receptor M4 EC50 = 35.48 nM 7.45 Agonist activity at human M4 receptor expressed in HEK293T cells by BRET based G... 25275964
Muscarinic acetylcholine receptor M1 EC50 = 41.69 nM 7.38 Agonist activity at human M1 receptor expressed in HEK293T cells by BRET based G... 25275964
Muscarinic acetylcholine receptor M4 IC50 = 144.54 nM 6.84 Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as ... 25275964
Muscarinic acetylcholine receptor M1 EC50 = 165.96 nM 6.78 Agonist activity at human M1 receptor expressed in HEK293T cells by BRET based G... 25275964
Muscarinic acetylcholine receptor M1 EC50 = 173.78 nM 6.76 Agonist activity at human M1 receptor expressed in HEK293T cells by BRET based b... 25275964
Muscarinic acetylcholine receptor M1 IC50 = 380.19 nM 6.42 Antagonist activity at human M1 receptor expressed in HEK293T cells assessed as ... 25275964
Muscarinic acetylcholine receptor M4 IC50 = 407.38 nM 6.39 Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as ... 25275964
Muscarinic acetylcholine receptor M1 IC50 = 741.31 nM 6.13 Antagonist activity at human M1 receptor expressed in HEK293T cells assessed as ... 25275964
Muscarinic acetylcholine receptor M4 IC50 = 1862.09 nM 5.73 Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as ... 25275964

Literature References

PubMed DOI Target Context # Activities
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M1 13
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M4 13
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 M5 1

Data from ChEMBL 36 via Core Engine