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Compound Detail

CHEMBL3402701

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Cc1nc(-c2ccc3c(c2)c(C#N)cn3CCS(C)(=O)=O)sc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3402701
Phase Preclinical
Structure Type MOL
InChI Key MMPQDPJFQZAOOW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
2.69
ALogP
7
HBA
1
HBD
113.0
PSA (Ų)
0.72
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 C17H15N3O4S2
MW 389.46
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.00

Activity Summary

IC50 1 meas. best 7.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.91 7.91 12.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 12.3 nM 7.91 Inhibition of butter milk Xanthine oxidase using xanthine as substrate preincuba... 25704891

Literature References

PubMed DOI Target Context # Activities
25704891 10.1016/j.bmcl.2015.01.055 Unchecked 1
25704891 10.1016/j.bmcl.2015.01.055 Rattus norvegicus 1
25704891 10.1016/j.bmcl.2015.01.055 Plasma 1

Data from ChEMBL 36 via Core Engine