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Compound Detail

CHEMBL386983

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COc1nsnc1OCCOCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL386983
Phase Preclinical
Structure Type MOL
InChI Key PGDYOGMNQCUWMZ-UHFFFAOYSA-N
5
Targets
9
Activities
4
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

531.7
MW (Da)
1.64
ALogP
14
HBA
0
HBD
119.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H33N5O7S2
MW 531.66
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.43

Activity Summary

Ki 5 meas. best 8.6
IC50 2 meas. best 6.4
EC50 1 meas. best 6.6
Kd 1 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.6 8.6 2.5 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.9 7.9 12.6 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Kd 7.2 7.2 63.1 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 7.0 7.0 100.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 6.6 6.6 251.2 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 IC50 6.4 6.4 398.1 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 6.4 6.4 398.1 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.4 6.4 398.1 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.8 5.8 1584.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 2.512 nM 8.6 Inhibition of [3H](R)-QNB binding to human M2 receptor expressed in A9 L cells 17149881
Muscarinic acetylcholine receptor M4 Ki = 12.59 nM 7.9 Inhibition of [3H](R)-QNB binding to human M4 receptor expressed in A9 L cells 17149881
Muscarinic acetylcholine receptor M3 Kd = 63.1 nM 7.2 Antagonist activity at human M3 receptor assessed as inhibition of carbachol bin... 17149881
Muscarinic acetylcholine receptor M5 Ki = 100.0 nM 7.0 Inhibition of [3H](R)-QNB binding to human M5 receptor expressed in A9 L cells 17149881
Muscarinic acetylcholine receptor M1 EC50 = 251.19 nM 6.6 Agonist activity at human M1 receptor expressed in A9 L cells assessed as stimul... 17149881
Muscarinic acetylcholine receptor M2 IC50 = 398.11 nM 6.4 Activity at human M2 receptor assessed as inhibition of forskolin-stimulated cAM... 17149881
Muscarinic acetylcholine receptor M4 IC50 = 398.11 nM 6.4 Activity at human M4 receptor assessed as inhibition of forskolin-stimulated cAM... 17149881
Muscarinic acetylcholine receptor M1 Ki = 398.11 nM 6.4 Inhibition of [3H](R)-QNB binding to human M1 receptor expressed in A9 L cells 17149881
Muscarinic acetylcholine receptor M3 Ki = 1584.89 nM 5.8 Inhibition of [3H](R)-QNB binding to human M3 receptor expressed in A9 L cells 17149881

Literature References

PubMed DOI Target Context # Activities
17149881 10.1021/jm0606995 Muscarinic acetylcholine receptor M3 4
17149881 10.1021/jm0606995 Muscarinic acetylcholine receptor M1 3
17149881 10.1021/jm0606995 Muscarinic acetylcholine receptor M2 3
17149881 10.1021/jm0606995 Muscarinic acetylcholine receptor M4 3
17149881 10.1021/jm0606995 Muscarinic acetylcholine receptor M5 3

Data from ChEMBL 36 via Core Engine