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Compound Detail

CHEMBL382626

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CSc1sc(C(=N)N)cc1S(=O)(=O)c1ccoc1C

Basic Information

ChEMBL ID CHEMBL382626
Phase Preclinical
Structure Type MOL
InChI Key FNMILGQBXSXDJL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
2.49
ALogP
6
HBA
2
HBD
97.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H12N2O3S3
MW 316.43
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.79

Activity Summary

Ki 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Complement C1s subcomponent
CHEMBL3913
Ki 5.75 5.75 1790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Complement C1s subcomponent Ki = 1790.0 nM 5.75 Inhibition of C1S 16460935

Literature References

PubMed DOI Target Context # Activities
16460935 10.1016/j.bmcl.2006.01.036 Complement C1s subcomponent 1

Data from ChEMBL 36 via Core Engine