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Compound Detail

CHEMBL444584

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CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC(C)C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL444584
Phase Preclinical
Structure Type MOL
InChI Key GFWGFBZGHHUXTN-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)
0.62
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 C22H32N2O5
MW 404.51
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.63

Activity Summary

EC50 1 meas. best 8.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 EC50 8.97 8.97 1.1 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.05 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus EC50 = 1.08 nM 8.97 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