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Compound Detail

CHEMBL3354067

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CN1CCC=C(c2nsnc2OCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3354067
Phase Preclinical
Structure Type MOL
InChI Key JOMFXRAREZYSMG-UHFFFAOYSA-N
5
Targets
14
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

537.8
MW (Da)
5.28
ALogP
7
HBA
0
HBD
61.8
PSA (Ų)
0.34
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H43N5O2S
MW 537.77
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.78

Activity Summary

IC50 6 meas. best 6.45
Ki 5 meas. best 8.33
EC50 3 meas. best 7.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 8.33 8.33 4.7 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 8.25 8.25 5.6 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 8.17 8.17 6.8 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 8.1 8.1 7.9 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.96 7.96 11.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 7.69 7.69 20.4 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 EC50 7.51 6.33 30.9 2
Muscarinic acetylcholine receptor M4
CHEMBL1821
 IC50 6.45 6.3333 354.8 3
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 6.19 5.61 645.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 4.677 nM 8.33 Displacement of [3H]NMS from human M3 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M5 Ki = 5.623 nM 8.25 Displacement of [3H]NMS from human M5 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M1 Ki = 6.761 nM 8.17 Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M4 Ki = 7.943 nM 8.1 Displacement of [3H]NMS from human M4 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M2 Ki = 10.96 nM 7.96 Displacement of [3H]NMS from human M2 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M1 EC50 = 20.42 nM 7.69 Agonist activity at human M1 receptor expressed in HEK293T cells by BRET based G... 25275964
Muscarinic acetylcholine receptor M4 EC50 = 30.9 nM 7.51 Agonist activity at human M4 receptor expressed in HEK293T cells by BRET based G... 25275964
Muscarinic acetylcholine receptor M4 IC50 = 354.81 nM 6.45 Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as ... 25275964
Muscarinic acetylcholine receptor M4 IC50 = 446.68 nM 6.35 Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as ... 25275964
Muscarinic acetylcholine receptor M4 IC50 = 630.96 nM 6.2 Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as ... 25275964
Muscarinic acetylcholine receptor M1 IC50 = 645.65 nM 6.19 Antagonist activity at human M1 receptor expressed in HEK293T cells assessed as ... 25275964
Muscarinic acetylcholine receptor M1 IC50 = 4265.8 nM 5.37 Antagonist activity at human M1 receptor expressed in HEK293T cells assessed as ... 25275964
Muscarinic acetylcholine receptor M1 IC50 = 5370.32 nM 5.27 Antagonist activity at human M1 receptor expressed in HEK293T cells assessed as ... 25275964
Muscarinic acetylcholine receptor M4 EC50 = 7079.46 nM 5.15 Agonist activity at human M4 receptor expressed in HEK293T cells by BRET based G... 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