Compound Detail
CHEMBL4204322
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Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(Nc5ccc(C(=O)Nc6ccccc6N)nc5)ccc34)n2)cn1
Basic Information
| ChEMBL ID | CHEMBL4204322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWTPWQUSKAAQEF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
573.6
MW (Da)
4.24
ALogP
11
HBA
3
HBD
154.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.89 | 6.89 | 129.0 | 1 |
| EBC-1 CHEMBL4296411 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte growth factor receptor | IC50 | = | 3.7 | nM | 8.43 | Inhibition of recombinant human His-tagged c-Met cytoplasmic domain (956 to 1390... | 28835797 |
| Histone deacetylase 1 | IC50 | = | 129.0 | nM | 6.89 | Inhibition of recombinant human full length HDAC1 expressed in baculovirus infec... | 28835797 |
| EBC-1 | IC50 | = | 450.0 | nM | 6.35 | Antiproliferative activity against human EBC1 cells after 72 hrs by SRB assay | 28835797 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28835797 | 10.1021/acsmedchemlett.7b00172 | Hepatocyte growth factor receptor | 1 |
| 28835797 | 10.1021/acsmedchemlett.7b00172 | Histone deacetylase 1 | 1 |
| 28835797 | 10.1021/acsmedchemlett.7b00172 | EBC-1 | 1 |
| 28835797 | 10.1021/acsmedchemlett.7b00172 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine