Compound Detail
CHEMBL5170965
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CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C(F)=C\[C@H]1CCCN1C
Basic Information
| ChEMBL ID | CHEMBL5170965 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQKAPRHCWWQTIM-PDEZOQIOSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
583.6
MW (Da)
5.20
ALogP
11
HBA
2
HBD
131.7
PSA (Ų)
0.22
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-N87 CHEMBL614197 | IC50 | 8.97 | 8.97 | 1.1 | 1 |
| BT-474 CHEMBL614529 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 8.14 | 8.14 | 7.3 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.06 | 7.06 | 86.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 24.22 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.9537 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-N87 | IC50 | = | 1.08 | nM | 8.97 | Antiproliferative activity against human NCI-N87 cells assessed as inhibition of... | 35319895 |
| BT-474 | IC50 | = | 3.36 | nM | 8.47 | Antiproliferative activity against human BT-474 cells assessed as inhibition of ... | 35319895 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 7.3 | nM | 8.14 | Inhibition of wild type human GST-tagged HER2 (676 to end residues) expressed in... | 35319895 |
| Epidermal growth factor receptor | IC50 | = | 86.33 | nM | 7.06 | Inhibition of wild type human N-terminal GST tagged EGFR (669 to 1210 residues) ... | 35319895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35319895 | 10.1021/acs.jmedchem.1c00710 | Receptor tyrosine-protein kinase erbB-2 | 3 |
| 35319895 | 10.1021/acs.jmedchem.1c00710 | ADMET | 2 |
| 35319895 | 10.1021/acs.jmedchem.1c00710 | Epidermal growth factor receptor | 1 |
| 35319895 | 10.1021/acs.jmedchem.1c00710 | Unchecked | 1 |
| 35319895 | 10.1021/acs.jmedchem.1c00710 | NCI-N87 | 1 |
| 35319895 | 10.1021/acs.jmedchem.1c00710 | BT-474 | 1 |
Data from ChEMBL 36 via Core Engine