Compound Detail
CHEMBL4247936
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CC(C)[C@@H](NC(=O)Cc1c(Cl)cccc1Cl)C(=O)N1CC=CC1C(=O)NCc1ccc(C(=N)N)s1
Basic Information
| ChEMBL ID | CHEMBL4247936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMWKNNJFQJAFDL-BDPMCISCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
536.5
MW (Da)
3.11
ALogP
5
HBA
4
HBD
128.4
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Complement C1r subcomponent CHEMBL4611 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Complement C1s subcomponent CHEMBL3913 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Complement C1r subcomponent | IC50 | = | 600.0 | nM | 6.22 | Inhibition of human plasma C1r using Cbz-Gly-Arg-S-Bzl as substrate preincubated... | 28977749 |
| Complement C1s subcomponent | IC50 | = | 900.0 | nM | 6.05 | Inhibition of human plasma C1s using Cbz-Gly-Arg-S-Bzl as substrate preincubated... | 28977749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28977749 | 10.1021/acs.jmedchem.7b00882 | Complement C1s subcomponent | 1 |
| 28977749 | 10.1021/acs.jmedchem.7b00882 | Complement C1r subcomponent | 1 |
Data from ChEMBL 36 via Core Engine