Compound Detail
CHEMBL248321
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Basic Information
| ChEMBL ID | CHEMBL248321 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNFCRDTVTDENKG-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
465.0
MW (Da)
3.42
ALogP
9
HBA
2
HBD
106.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| NCI-N87 CHEMBL614197 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9764.16 | ng.hr.mL-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of human recombinant HER2 expressed in insect Sf9 cells | 17606372 |
| Epidermal growth factor receptor | IC50 | = | 32.0 | nM | 7.5 | Inhibition of human recombinant EGFR expressed in insect Sf9 cells | 17606372 |
| NCI-N87 | IC50 | = | 72.0 | nM | 7.14 | Antiproliferative activity against human N87 cells | 17606372 |
| A2780 | IC50 | = | 3500.0 | nM | 5.46 | Antiproliferative activity against human A2780 cells | 17606372 |
| HT-29 | IC50 | = | 3500.0 | nM | 5.46 | Antiproliferative activity against human HT29 cells | 17606372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17606372 | 10.1016/j.bmcl.2007.06.019 | NCI-N87 | 3 |
| 17606372 | 10.1016/j.bmcl.2007.06.019 | Nucleic Acid | 2 |
| 17606372 | 10.1016/j.bmcl.2007.06.019 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 17606372 | 10.1016/j.bmcl.2007.06.019 | Epidermal growth factor receptor | 1 |
| 17606372 | 10.1016/j.bmcl.2007.06.019 | Plasma | 1 |
| 17606372 | 10.1016/j.bmcl.2007.06.019 | Mus musculus | 1 |
| 17606372 | 10.1016/j.bmcl.2007.06.019 | Liver | 1 |
| 17606372 | 10.1016/j.bmcl.2007.06.019 | A2780 | 1 |
| 17606372 | 10.1016/j.bmcl.2007.06.019 | NON-PROTEIN TARGET | 1 |
| 17606372 | 10.1016/j.bmcl.2007.06.019 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine