Compound Detail
CHEMBL247513
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O=C(CO)NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
Basic Information
| ChEMBL ID | CHEMBL247513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWQGZWGCZQZISM-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
3.08
ALogP
9
HBA
3
HBD
112.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| NCI-N87 CHEMBL614197 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human recombinant EGFR expressed in insect Sf9 cells | 17606372 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of human recombinant HER2 expressed in insect Sf9 cells | 17606372 |
| NCI-N87 | IC50 | = | 310.0 | nM | 6.51 | Antiproliferative activity against human N87 cells | 17606372 |
| HT-29 | IC50 | = | 9500.0 | nM | 5.02 | Antiproliferative activity against human HT29 cells | 17606372 |
| A2780 | IC50 | = | 9500.0 | nM | 5.02 | Antiproliferative activity against human A2780 cells | 17606372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | NCI-N87 | 1 |
| 17606372 | 10.1016/j.bmcl.2007.06.019 | HT-29 | 1 |
| 17606372 | 10.1016/j.bmcl.2007.06.019 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine