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Compound Detail

CHEMBL216928

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COc1nsc(OCCOCCOCCOCCOc2nsnc2C2C=CCCN2C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216928
Phase Preclinical
Structure Type MOL
InChI Key PUNXWODWMDLZDP-UHFFFAOYSA-N
5
Targets
10
Activities
4
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
1.84
ALogP
13
HBA
0
HBD
110.2
PSA (Ų)
0.26
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 C19H29N5O6S2
MW 487.60
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.63

Activity Summary

Ki 5 meas. best 7.6
EC50 2 meas. best 6.6
IC50 2 meas. best 6.6
Kd 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.6 7.6 25.1 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.4 7.4 39.8 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Kd 6.8 6.8 158.5 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.7 6.7 199.5 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 6.6 6.6 251.2 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 6.6 6.6 251.2 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 6.6 6.6 251.2 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 6.5 6.5 316.2 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 EC50 6.2 6.2 631.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 IC50 5.9 5.9 1258.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M4 Ki = 25.12 nM 7.6 Inhibition of [3H](R)-QNB binding to human M4 receptor expressed in A9 L cells 17149881
Muscarinic acetylcholine receptor M2 Ki = 39.81 nM 7.4 Inhibition of [3H](R)-QNB binding to human M2 receptor expressed in A9 L cells 17149881
Muscarinic acetylcholine receptor M3 Kd = 158.49 nM 6.8 Antagonist activity at human M3 receptor assessed as inhibition of carbachol bin... 17149881
Muscarinic acetylcholine receptor M1 Ki = 199.53 nM 6.7 Inhibition of [3H](R)-QNB binding to human M1 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 = 251.19 nM 6.6 Activity at human M2 receptor assessed as inhibition of forskolin-stimulated cAM... 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 M3 Ki = 316.23 nM 6.5 Inhibition of [3H](R)-QNB binding to human M3 receptor expressed in A9 L cells 17149881
Muscarinic acetylcholine receptor M5 EC50 = 630.96 nM 6.2 Agonist activity at human M5 receptor expressed in A9 L cells assessed as stimul... 17149881
Muscarinic acetylcholine receptor M4 IC50 = 1258.93 nM 5.9 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 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