Compound Detail
CHEMBL204467
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Basic Information
| ChEMBL ID | CHEMBL204467 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOKYNLBDBNLOPA-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
449.9
MW (Da)
5.08
ALogP
6
HBA
2
HBD
80.4
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| HN5 CHEMBL614828 | IC50 | 6.03 | 6.03 | 930.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 5.69 | 5.69 | 2040.0 | 1 |
| HFF CHEMBL614071 | IC50 | 4.8 | 4.8 | 15800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 33.0 | nM | 7.48 | Inhibition of EGFR | 16483772 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 47.0 | nM | 7.33 | Inhibition of ErbB2 | 16483772 |
| HN5 | IC50 | = | 930.0 | nM | 6.03 | Antiproliferative activity against human HN5 cell line | 16483772 |
| BT-474 | IC50 | = | 2040.0 | nM | 5.69 | Antiproliferative activity against human BT474 cell line | 16483772 |
| HFF | IC50 | = | 15800.0 | nM | 4.8 | Antiproliferative activity against human HFF cell line | 16483772 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16483772 | 10.1016/j.bmcl.2006.01.111 | Epidermal growth factor receptor | 1 |
| 16483772 | 10.1016/j.bmcl.2006.01.111 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 16483772 | 10.1016/j.bmcl.2006.01.111 | HN5 | 1 |
| 16483772 | 10.1016/j.bmcl.2006.01.111 | BT-474 | 1 |
| 16483772 | 10.1016/j.bmcl.2006.01.111 | HFF | 1 |
Data from ChEMBL 36 via Core Engine