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Compound Detail

CHEMBL382447

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CSc1sc(C(=N)N)cc1S(=O)(=O)c1ccc2c(c1)ncn2Cc1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL382447
Phase Preclinical
Structure Type MOL
InChI Key LWKXBZNNUAZNID-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
3.38
ALogP
8
HBA
2
HBD
114.7
PSA (Ų)
0.27
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N5O2S3
MW 443.58
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.85

Activity Summary

Ki 1 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Complement C1s subcomponent
CHEMBL3913
 Ki 6.24 6.24 580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Complement C1s subcomponent Ki = 580.0 nM 6.24 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