Compound Detail
CHEMBL5176920
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Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2nccn2cn1
Basic Information
| ChEMBL ID | CHEMBL5176920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKUXMYUMMSWVGH-CPSHHHPTSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
4.81
ALogP
10
HBA
3
HBD
129.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
7
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 |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 8.97 | 8.97 | 1.1 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| BT-474 CHEMBL614529 | IC50 | 8.25 | 8.25 | 5.6 | 1 |
| NCI-N87 CHEMBL614197 | IC50 | 7.38 | 7.38 | 41.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 1.06 | nM | 8.97 | Inhibition of wild type human GST-tagged HER2 (676 to end residues) expressed in... | 35319895 |
| Epidermal growth factor receptor | IC50 | = | 1.11 | nM | 8.96 | Inhibition of wild type human N-terminal GST tagged EGFR (669 to 1210 residues) ... | 35319895 |
| BT-474 | IC50 | = | 5.59 | nM | 8.25 | Antiproliferative activity against human BT-474 cells assessed as inhibition of ... | 35319895 |
| NCI-N87 | IC50 | = | 41.7 | nM | 7.38 | Antiproliferative activity against human NCI-N87 cells assessed as inhibition of... | 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 | 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