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Compound Detail

CHEMBL3322800

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CCCCCN(C)C(=O)N(C)CCCC/C=C\CCCCCCC(=O)NCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3322800
Phase Preclinical
Structure Type MOL
InChI Key CTURKAXJTJYCFF-CLFYSBASSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

425.6
MW (Da)
4.43
ALogP
3
HBA
2
HBD
90.0
PSA (Ų)
0.25
QED
0
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H43N3O4
MW 425.61
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 0.09

Activity Summary

EC50 1 meas. best 5.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.56 5.56 2750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 2750.0 nM 5.56 Vasorelaxant activity in bovine coronary artery assessed as reduction of U46619-... 25119815

Literature References

PubMed DOI Target Context # Activities
25119815 10.1021/jm500262m NON-PROTEIN TARGET 2
25119815 10.1021/jm500262m Bifunctional epoxide hydrolase 2 1

Data from ChEMBL 36 via Core Engine