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Compound Detail

CHEMBL376295

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COc1nsnc1OCCCOCCCOCCCOc1nsnc1-c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL376295
Phase Preclinical
Structure Type MOL
InChI Key AKPSMQSQINOOPH-UHFFFAOYSA-N
5
Targets
6
Activities
2
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 -0.84

Activity Summary

Ki 5 meas. best 7.0
EC50 1 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 7.0 7.0 100.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 7.0 7.0 100.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.8 6.8 158.5 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.8 6.8 158.5 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 6.7 6.7 199.5 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 5.5 5.5 3162.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 100.0 nM 7.0 Inhibition of [3H](R)-QNB binding to human M1 receptor expressed in A9 L cells 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 M2 Ki = 158.49 nM 6.8 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 M1 EC50 = 3162.28 nM 5.5 Agonist activity at human M1 receptor expressed in A9 L cells assessed as stimul... 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