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Compound Detail

CHEMBL3322813

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CCCCCCC(=O)N(CCCC/C=C\CCCCCCc1nnn[nH]1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3322813
Phase Preclinical
Structure Type MOL
InChI Key XPUPRLNPUPTFMT-NTMALXAHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

405.6
MW (Da)
5.63
ALogP
4
HBA
1
HBD
74.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H43N5O
MW 405.63
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.79

Activity Summary

EC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 1000.0 nM 6.0 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