Compound Detail
CHEMBL4240381
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CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
Basic Information
| ChEMBL ID | CHEMBL4240381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLDLDULDJCSLSE-BEBLFPGGSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1470.8
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Ki 2 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mannan-binding lectin serine protease 1 CHEMBL4295768 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Mannan-binding lectin serine protease 1 CHEMBL4295768 | Ki | 7.19 | 7.19 | 65.0 | 1 |
| Mannan-binding lectin serine protease 2 CHEMBL4295646 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Mannan-binding lectin serine protease 2 CHEMBL4295646 | Ki | 5.99 | 5.99 | 1030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mannan-binding lectin serine protease 1 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of MASP-1-mediated C3 deposition in human serum after 30 mins by ELIS... | 28977749 |
| Mannan-binding lectin serine protease 1 | Ki | = | 65.0 | nM | 7.19 | Inhibition of MASP-1 (unknown origin) using Z-L-LysSBzl hydrochloride as substra... | 28977749 |
| Mannan-binding lectin serine protease 2 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of MASP-2-mediated C4 deposition in human serum after 1 hr by ELISA | 28977749 |
| Mannan-binding lectin serine protease 2 | Ki | = | 1030.0 | nM | 5.99 | Inhibition of MASP-2 (unknown origin) using Z-L-LysSBzl hydrochloride as substra... | 28977749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28977749 | 10.1021/acs.jmedchem.7b00882 | Mannan-binding lectin serine protease 1 | 2 |
| 28977749 | 10.1021/acs.jmedchem.7b00882 | Mannan-binding lectin serine protease 2 | 2 |
Data from ChEMBL 36 via Core Engine