Compound Detail
CHEMBL5181694
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CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C(F)=C\[C@@H]1CCCN1C
Basic Information
| ChEMBL ID | CHEMBL5181694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQKAPRHCWWQTIM-OKFCBPFISA-N |
4
Targets
4
Activities
1
Assay Types
16
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 9.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-N87 CHEMBL614197 | IC50 | 9.25 | 9.25 | 0.6 | 1 |
| BT-474 CHEMBL614529 | IC50 | 8.76 | 8.76 | 1.8 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.59 | 7.59 | 25.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 630.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 170.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 11.77 | mL.min-1.g-1 | Homo sapiens |
| CL | 5.4 | L/Kg.hr | Mus musculus |
| CL | 4.85 | L/Kg.hr | Rattus norvegicus |
| Cmax | 496.89 | nM | Mus musculus |
| Cmax | 51.4 | nM | Rattus norvegicus |
| F | 34.43 | % | Mus musculus |
| F | 13.71 | % | Rattus norvegicus |
| T1/2 | 1.963 | hr | Homo sapiens |
| T1/2 | 1.16 | hr | Mus musculus |
| T1/2 | 0.87 | hr | Mus musculus |
| T1/2 | 6.62 | hr | Rattus norvegicus |
| T1/2 | 4.14 | hr | Rattus norvegicus |
| Tmax | 0.42 | hr | Mus musculus |
| Tmax | 2.67 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-N87 | IC50 | = | 0.56 | nM | 9.25 | Antiproliferative activity against human NCI-N87 cells assessed as inhibition of... | 35319895 |
| BT-474 | IC50 | = | 1.75 | nM | 8.76 | Antiproliferative activity against human BT-474 cells assessed as inhibition of ... | 35319895 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 3.68 | nM | 8.43 | Inhibition of wild type human GST-tagged HER2 (676 to end residues) expressed in... | 35319895 |
| Epidermal growth factor receptor | IC50 | = | 25.92 | nM | 7.59 | 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 | ADMET | 18 |
| 35319895 | 10.1021/acs.jmedchem.1c00710 | Receptor tyrosine-protein kinase erbB-2 | 3 |
| 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