Compound Detail
CHEMBL4242955
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CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4242955 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RIEHBHUZDZOQBN-YBUHCULQSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
3814.4
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.18
Ki 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mannan-binding lectin serine protease 2 CHEMBL4295646 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Mannan-binding lectin serine protease 2 CHEMBL4295646 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mannan-binding lectin serine protease 2 | Ki | = | 6.0 | nM | 8.22 | Inhibition of recombinant CP1-CCP2-SP fragment of MASP-2 (unknown origin) | 28977749 |
| Mannan-binding lectin serine protease 2 | IC50 | = | 66.0 | nM | 7.18 | Inhibition of MASP2 (unknown origin)-induced lectin pathway by ELISA | 28977749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28977749 | 10.1021/acs.jmedchem.7b00882 | Mannan-binding lectin serine protease 2 | 2 |
Data from ChEMBL 36 via Core Engine