Compound Detail
CHEMBL4242095
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CSc1sc(C(=N)N)cc1S(=O)(=NS(=O)(=O)c1cccc(NC(N)=O)c1)c1cccc(-c2c(C)cc(NC(=N)N)cc2N)c1
Basic Information
| ChEMBL ID | CHEMBL4242095 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVGBUDHDUBJJKT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
671.9
MW (Da)
4.38
ALogP
9
HBA
8
HBD
256.5
PSA (Ų)
0.05
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Complement C1s subcomponent CHEMBL3913 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Mannan-binding lectin serine protease 2 CHEMBL4295646 | Ki | 6.36 | 6.36 | 440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Complement C1s subcomponent | Ki | = | 11.0 | nM | 7.96 | Inhibition of human plasma C1s using Cbz-Gly-Arg-S-Bzl as substrate preincubated... | 28977749 |
| Mannan-binding lectin serine protease 2 | Ki | = | 440.0 | nM | 6.36 | Inhibition of human His-tagged MASP-2 (Cys300 to Phe686 residues) expressed in b... | 28977749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28977749 | 10.1021/acs.jmedchem.7b00882 | Mannan-binding lectin serine protease 2 | 1 |
| 28977749 | 10.1021/acs.jmedchem.7b00882 | Complement C1s subcomponent | 1 |
Data from ChEMBL 36 via Core Engine