Compound Detail
CHEMBL5417992
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C[C@@H]1CNC[C@H](N(C(=O)c2ccc(-n3nnc4cccnc43)cc2)c2ncccc2Cl)C1
Basic Information
| ChEMBL ID | CHEMBL5417992 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBKGHKCFCKOUIQ-MAUKXSAKSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
447.9
MW (Da)
3.51
ALogP
7
HBA
1
HBD
88.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proprotein convertase subtilisin/kexin type 9 CHEMBL2929 | IC50 | 4.77 | 4.77 | 17100.0 | 1 |
| Bone marrow cell CHEMBL4296515 | IC50 | 4.63 | 4.54 | 23300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proprotein convertase subtilisin/kexin type 9 | IC50 | = | 17100.0 | nM | 4.77 | Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA an... | 37379958 |
| Bone marrow cell | IC50 | = | 23300.0 | nM | 4.63 | Cytotoxicity against rat Bone marrow cell assessed as inhibition of cell growth ... | 37379958 |
| Bone marrow cell | IC50 | = | 35600.0 | nM | 4.45 | Cytotoxicity against rat Bone marrow cell assessed as inhibition of cell growth ... | 37379958 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37379958 | 10.1016/j.bmcl.2023.129394 | Proprotein convertase subtilisin/kexin type 9 | 2 |
| 37379958 | 10.1016/j.bmcl.2023.129394 | Bone marrow cell | 2 |
Data from ChEMBL 36 via Core Engine