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Compound Detail

CHEMBL3322826

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CCCCCNC(=O)NCCCCCOc1cccc2sc(NC(C)=O)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3322826
Phase Preclinical
Structure Type MOL
InChI Key UIUUKMBZAMRMGG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

406.6
MW (Da)
4.29
ALogP
5
HBA
3
HBD
92.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H30N4O3S
MW 406.55
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.54

Activity Summary

EC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 900.0 nM 6.05 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