Compound Detail
CHEMBL5277547
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CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5277547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSCMDQMHIHGCQG-NMTVEPIMSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
766.9
MW (Da)
-3.56
ALogP
12
HBA
11
HBD
341.4
PSA (Ų)
0.05
QED
3
Ro5 Violations
23
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PCSK9/LDLR CHEMBL4523996 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PCSK9/LDLR | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of PCSK9-LDLR (unknown origin) protein-protein interaction | 36446632 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36446632 | 10.1021/acs.jmedchem.2c01290 | PCSK9/LDLR | 3 |
| 36446632 | 10.1021/acs.jmedchem.2c01290 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
Data from ChEMBL 36 via Core Engine