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Compound Detail

CHEMBL597274

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NC(=O)C1(c2cccc(Sc3ccc(-n4cccc4)cc3)c2)CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL597274
Phase Preclinical
Structure Type MOL
InChI Key WWEUNQGTOVRLOQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
4.16
ALogP
4
HBA
1
HBD
57.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O2S
MW 378.50
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.33

Activity Summary

IC50 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.57 6.57 270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 270.0 nM 6.57 Inhibition of potato tuber 5LOX by polarographic method 20045317

Literature References

PubMed DOI Target Context # Activities
20045317 10.1016/j.bmcl.2009.12.047 Unchecked 1

Data from ChEMBL 36 via Core Engine