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Compound Detail

CHEMBL4244141

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CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2cccc(C=O)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4244141
Phase Preclinical
Structure Type MOL
InChI Key UDSLEOKWMDWMEP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

416.6
MW (Da)
4.07
ALogP
6
HBA
2
HBD
101.1
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 C19H16N2O3S3
MW 416.55
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.84

Activity Summary

Ki 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Complement C1s subcomponent
CHEMBL3913
 Ki 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Complement C1s subcomponent Ki = 6.0 nM 8.22 Inhibition of C1s (unknown origin) using Cbz-Gly-Arg-S-Bzl as substrate preincub... 28977749

Literature References

PubMed DOI Target Context # Activities
28977749 10.1021/acs.jmedchem.7b00882 Complement C1s subcomponent 1

Data from ChEMBL 36 via Core Engine