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Compound Detail

CHEMBL3322825

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CCCCCCC(=O)N(CCCCCOc1cccc2sc(NC(C)=O)nc12)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3322825
Phase Preclinical
Structure Type MOL
InChI Key BLTSRYCLAOTUGQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
6.01
ALogP
5
HBA
1
HBD
71.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H37N3O3S
MW 447.65
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.61

Activity Summary

EC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 1300.0 nM 5.89 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