Compound Detail
CHEMBL4642089
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Cc1cn(-c2cc(/C=C/C(=O)O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1
Basic Information
| ChEMBL ID | CHEMBL4642089 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUJYRPYGXGKVAW-PKNBQFBNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
6.04
ALogP
7
HBA
3
HBD
122.0
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | IC50 | 5.56 | 5.56 | 2770.0 | 1 |
| PCSK9/LDLR CHEMBL4523996 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mast/stem cell growth factor receptor Kit | IC50 | = | 2770.0 | nM | 5.56 | Inhibition of recombinant human N-terminal GST-tagged c-Kit (544 to end residues... | 32051094 |
| PCSK9/LDLR | IC50 | = | 11300.0 | nM | 4.95 | Inhibition of recombinant human His-tagged PCSK9 interaction with recombinant LD... | 32051094 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 32051094 | 10.1016/j.bmc.2020.115344 | PCSK9/LDLR | 1 |
Data from ChEMBL 36 via Core Engine