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Compound Detail

CHEMBL157438

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CC(C#CC[N+](C)(C)C)N(C)C(=O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL157438
Phase Preclinical
Structure Type MOL
InChI Key FAQRCFKGUYNHMB-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

251.3
MW (Da)
1.11
ALogP
1
HBA
0
HBD
20.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H18F3N2O+
MW 251.27
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness -0.26

Activity Summary

EC50 1 meas. best 4.57
Kd 1 meas. best 4.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 EC50 4.57 4.57 27100.0 1
Muscarinic acetylcholine receptor
CHEMBL2094109
 Kd 4.04 4.04 91900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus EC50 = 27100.0 nM 4.57 Concentration that elicits 50% of its own maximum contractile response, in guine... 3346873
Muscarinic acetylcholine receptor Kd = 91900.0 nM 4.04 Equilibrium dissociation constant muscarinic receptor complex, measured in guine... 3346873

Literature References

PubMed DOI Target Context # Activities
3346873 10.1021/jm00398a015 Cavia porcellus 4
3346873 10.1021/jm00398a015 Muscarinic acetylcholine receptor 1

Data from ChEMBL 36 via Core Engine