Compound Detail
CHEMBL447230
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Basic Information
| ChEMBL ID | CHEMBL447230 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPWGDOZPSOZFOD-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
374.2
MW (Da)
4.18
ALogP
5
HBA
0
HBD
47.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.82
Kd 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.82 | 6.82 | 152.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.4 | 5.4 | 3950.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.21 | 5.21 | 6100.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 5.04 | 5.04 | 9200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 152.0 | nM | 6.82 | Concentration required to inhibit the phosphorylation of a 14-residue fragment o... | 8568816 |
| NON-PROTEIN TARGET | IC50 | = | 3950.0 | nM | 5.4 | Antiproliferative activity against human EAhy926 cells at 10 uM after 72 hrs by ... | 21353546 |
| HT-29 | IC50 | = | 6100.0 | nM | 5.21 | Antiproliferative activity against human HT-29 cells after 72 hrs by MTS assay | 21033670 |
| HT-29 | IC50 | = | 6100.0 | nM | 5.21 | Antiproliferative activity against human HT-29 cells at 10 uM after 72 hrs by MT... | 21353546 |
| MCF7 | IC50 | = | 9200.0 | nM | 5.04 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTS assay | 21033670 |
| MCF7 | IC50 | = | 9200.0 | nM | 5.04 | Antiproliferative activity against human MCF7 cells at 10 uM after 72 hrs by MTS... | 21353546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21033670 | 10.1021/jm1009605 | Calf thymus DNA | 4 |
| 21033670 | 10.1021/jm1009605 | Nucleic Acid | 3 |
| 8568816 | 10.1021/jm9503613 | Epidermal growth factor receptor | 1 |
| 21033670 | 10.1021/jm1009605 | PC-3 | 1 |
| 21033670 | 10.1021/jm1009605 | HT-29 | 1 |
| 21033670 | 10.1021/jm1009605 | MCF7 | 1 |
| 21033670 | 10.1021/jm1009605 | DNA topoisomerase 1 | 1 |
| 21353546 | 10.1016/j.bmcl.2011.01.137 | Epidermal growth factor receptor | 1 |
| 21353546 | 10.1016/j.bmcl.2011.01.137 | Vascular endothelial growth factor receptor 2 | 1 |
| 21353546 | 10.1016/j.bmcl.2011.01.137 | HT-29 | 1 |
| 21353546 | 10.1016/j.bmcl.2011.01.137 | MCF7 | 1 |
| 21353546 | 10.1016/j.bmcl.2011.01.137 | NON-PROTEIN TARGET | 1 |
| 21353546 | 10.1016/j.bmcl.2011.01.137 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine