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Compound Detail

CHEMBL438807

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CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2c(c1)ncn2Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL438807
Phase Preclinical
Structure Type MOL
InChI Key CSMDKHNWKDQKAP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

521.5
MW (Da)
4.75
ALogP
7
HBA
2
HBD
101.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17BrN4O2S3
MW 521.49
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.24

Activity Summary

Ki 1 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Complement C1s subcomponent
CHEMBL3913
 Ki 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Complement C1s subcomponent Ki = 30.0 nM 7.52 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