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Compound Detail

CHEMBL307645

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CN1CCC=C(c2nsnc2Cl)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL307645
Phase Preclinical
Structure Type MOL
InChI Key GHSRKHUQMJRXQN-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

215.7
MW (Da)
1.91
ALogP
4
HBA
0
HBD
29.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H10ClN3S
MW 215.71
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.68

Activity Summary

IC50 7 meas. best 7.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL276
 IC50 7.97 7.2 10.8 4
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 6.27 6.27 537.0 1
Oryctolagus cuniculus
CHEMBL374
 IC50 6.27 6.27 537.0 1
Cavia porcellus
CHEMBL369
 IC50 4.53 4.53 29400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 IC50 = 10.8 nM 7.97 In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat ... 1613751
Muscarinic acetylcholine receptor M1 IC50 = 10.8 nM 7.97 Displacement of [3H]oxotremorine-M (Oxo-M) from rat hippocampus muscarinic acety... 1433209
Muscarinic acetylcholine receptor M1 IC50 = 375.0 nM 6.43 In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat ... 1613751
Muscarinic acetylcholine receptor M1 IC50 = 375.0 nM 6.43 Displacement of [3H]pirenzepine (Pz) from rat hippocampus muscarinic acetylcholi... 1433209
Oryctolagus cuniculus IC50 = 537.0 nM 6.27 In vitro inhibition of twitch height in electrically stimulated rabbit vas defer... 1613751
Muscarinic acetylcholine receptor M1 IC50 = 537.0 nM 6.27 Efficacy at muscarinic acetylcholine receptor M1 measured by the ability to inhi... 1433209
Cavia porcellus IC50 = 29400.0 nM 4.53 In vitro inhibition of force of contraction in guinea pig atria. 1613751

Literature References

PubMed DOI Target Context # Activities
1433209 10.1021/jm00100a005 Muscarinic acetylcholine receptor M1 4
1613751 10.1021/jm00090a019 Muscarinic acetylcholine receptor M1 2
1613751 10.1021/jm00090a019 Oryctolagus cuniculus 2
1613751 10.1021/jm00090a019 Cavia porcellus 2

Data from ChEMBL 36 via Core Engine