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Compound Detail

CHEMBL377934

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C=CCn1cnc2c(Br)cc(S(=O)(=O)c3cc(C(=N)N)sc3SC)cc21

Basic Information

ChEMBL ID CHEMBL377934
Phase Preclinical
Structure Type MOL
InChI Key GZEJGISDZZWNCG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

471.4
MW (Da)
3.89
ALogP
7
HBA
2
HBD
101.8
PSA (Ų)
0.25
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 C16H15BrN4O2S3
MW 471.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.20

Activity Summary

Ki 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Complement C1s subcomponent
CHEMBL3913
Ki 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Complement C1s subcomponent Ki = 210.0 nM 6.68 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