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Compound Detail

CHEMBL68093

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CCCOC(=O)CCN1CCC(C(=O)OC)(N(C(=O)CC)c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL68093
Phase Preclinical
Structure Type MOL
InChI Key IYBHOCKSFCGLRY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
2.78
ALogP
6
HBA
0
HBD
76.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H32N2O5
MW 404.51
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.56

Activity Summary

EC50 1 meas. best 8.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 EC50 8.75 8.75 1.8 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.3333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus EC50 = 1.79 nM 8.75 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
2066993 10.1021/jm00111a041 Homo sapiens 1

Data from ChEMBL 36 via Core Engine