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Compound Detail

CHEMBL71234

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CCC(=O)N(c1ccccc1)C1CCN(CCCCC(=O)OC)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71234
Phase Preclinical
Structure Type MOL
InChI Key KCPUYXSCVVOKQY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

346.5
MW (Da)
3.24
ALogP
4
HBA
0
HBD
49.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H30N2O3
MW 346.47
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.15

Activity Summary

EC50 1 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 EC50 5.26 5.26 5440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus EC50 = 5440.0 nM 5.26 Inhibition of electrically evoked contraction in guinea pig ileum determined in ... 2066993

Literature References

PubMed DOI Target Context # Activities
2066993 10.1021/jm00111a041 Rattus norvegicus 2
2066993 10.1021/jm00111a041 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine