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Compound Detail

CHEMBL219118

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COc1nsc(OCCCOCCCOCCCOc2nsnc2-c2cccnc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219118
Phase Preclinical
Structure Type MOL
InChI Key NWZNQDANKXXDFA-UHFFFAOYSA-N
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
3.12
ALogP
12
HBA
0
HBD
110.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25N5O5S2
MW 467.57
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.08

Activity Summary

Ki 5 meas. best 7.2
EC50 1 meas. best 6.3
IC50 1 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.2 7.2 63.1 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 7.2 7.2 63.1 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.8 6.8 158.5 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 6.7 6.7 199.5 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 6.6 6.6 251.2 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 6.3 6.3 501.2 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 IC50 5.2 5.2 6309.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 63.1 nM 7.2 Inhibition of [3H](R)-QNB binding to human M1 receptor expressed in A9 L cells 17149881
Muscarinic acetylcholine receptor M2 Ki = 63.1 nM 7.2 Inhibition of [3H](R)-QNB binding to human M2 receptor expressed in A9 L cells 17149881
Muscarinic acetylcholine receptor M4 Ki = 158.49 nM 6.8 Inhibition of [3H](R)-QNB binding to human M4 receptor expressed in A9 L cells 17149881
Muscarinic acetylcholine receptor M3 Ki = 199.53 nM 6.7 Inhibition of [3H](R)-QNB binding to human M3 receptor expressed in A9 L cells 17149881
Muscarinic acetylcholine receptor M5 Ki = 251.19 nM 6.6 Inhibition of [3H](R)-QNB binding to human M5 receptor expressed in A9 L cells 17149881
Muscarinic acetylcholine receptor M1 EC50 = 501.19 nM 6.3 Agonist activity at human M1 receptor expressed in A9 L cells assessed as stimul... 17149881
Muscarinic acetylcholine receptor M4 IC50 = 6309.57 nM 5.2 Activity at human M4 receptor assessed as inhibition of forskolin-stimulated cAM... 17149881

Literature References

PubMed DOI Target Context # Activities
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 M3 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