Compound Detail
CHEMBL4642128
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Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCN(C)CC3)c2)cn1
Basic Information
| ChEMBL ID | CHEMBL4642128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVCCKFHOOJRTCR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
5.69
ALogP
8
HBA
2
HBD
91.2
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PCSK9/LDLR CHEMBL4523996 | IC50 | 6.12 | 6.12 | 758.0 | 1 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | IC50 | 5.54 | 5.54 | 2880.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 189.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 204.0 | ng.hr.mL-1 | Mus musculus |
| CL | 32.83 | mL.min-1.kg-1 | Mus musculus |
| MRT | 2.16 | hr | Mus musculus |
| T1/2 | 2.21 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PCSK9/LDLR | IC50 | = | 758.0 | nM | 6.12 | Inhibition of recombinant human His-tagged PCSK9 interaction with recombinant LD... | 32051094 |
| Mast/stem cell growth factor receptor Kit | IC50 | = | 2880.0 | nM | 5.54 | Inhibition of recombinant human N-terminal GST-tagged c-Kit (544 to end residues... | 32051094 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32051094 | 10.1016/j.bmc.2020.115344 | ADMET | 6 |
| 32051094 | 10.1016/j.bmc.2020.115344 | PCSK9/LDLR | 3 |
| 32051094 | 10.1016/j.bmc.2020.115344 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 32051094 | 10.1016/j.bmc.2020.115344 | Platelet-derived growth factor receptor beta | 1 |
| 32051094 | 10.1016/j.bmc.2020.115344 | Tyrosine-protein kinase ABL1 | 1 |
| 32051094 | 10.1016/j.bmc.2020.115344 | Mast/stem cell growth factor receptor Kit | 1 |
Data from ChEMBL 36 via Core Engine