Compound Detail
CHEMBL4246684
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CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4246684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKSDDOVOKAXVKT-KFTUOKHQSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1556.8
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.66
Ki 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mannan-binding lectin serine protease 2 CHEMBL4295646 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Mannan-binding lectin serine protease 1 CHEMBL4295768 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Mannan-binding lectin serine protease 2 CHEMBL4295646 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mannan-binding lectin serine protease 2 | Ki | = | 180.0 | nM | 6.75 | Inhibition of MASP-2 (unknown origin) using Z-L-LysSBzl hydrochloride as substra... | 28977749 |
| Mannan-binding lectin serine protease 1 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of MASP-1-mediated C3 deposition in human serum after 30 mins by ELIS... | 28977749 |
| Mannan-binding lectin serine protease 2 | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of MASP-2-mediated C4 deposition in human serum after 1 hr by ELISA | 28977749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28977749 | 10.1021/acs.jmedchem.7b00882 | Mannan-binding lectin serine protease 2 | 2 |
| 28977749 | 10.1021/acs.jmedchem.7b00882 | Mannan-binding lectin serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine