Compound Detail
CHEMBL496174
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Basic Information
| ChEMBL ID | CHEMBL496174 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNYHTKUCTLSINN-GOSISDBHSA-N |
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
479.0
MW (Da)
5.91
ALogP
6
HBA
2
HBD
59.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.15
EC50 1 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.15 | 8.15 | 7.0 | 2 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.89 | 7.89 | 13.0 | 2 |
| Receptor tyrosine-protein kinase erbB-4 CHEMBL3009 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 7.03 | 7.03 | 94.0 | 1 |
| HN5 CHEMBL614828 | IC50 | 6.62 | 6.62 | 238.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 6.58 | 6.58 | 260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 7.0 | nM | 8.15 | Inhibition of EGFR kinase | 18842405 |
| Epidermal growth factor receptor | IC50 | = | 7.0 | nM | 8.15 | Inhibition of EGFR (unknown origin) | 30565923 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of ErbB2 kinase | 18842405 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of ErbB2 (unknown origin) | 30565923 |
| Receptor tyrosine-protein kinase erbB-4 | IC50 | = | 66.0 | nM | 7.18 | Inhibition of ErbB4 (unknown origin) | 30565923 |
| BT-474 | IC50 | = | 94.0 | nM | 7.03 | Antiproliferative activity against human BT474 cells overexpressing ErbB2 after ... | 18842405 |
| HN5 | IC50 | = | 238.0 | nM | 6.62 | Antiproliferative activity against human HN5 cells overexpressing EGFR after 3 d... | 18842405 |
| Trypanosoma brucei brucei | EC50 | = | 260.0 | nM | 6.58 | Antitrypanosomal activity against Trypanosoma brucei brucei 427 after 48 hrs by ... | 30344906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30344906 | 10.1021/acsmedchemlett.8b00245 | Trypanosoma brucei | 8 |
| 18842405 | 10.1016/j.bmcl.2008.09.090 | Epidermal growth factor receptor | 2 |
| 30344906 | 10.1021/acsmedchemlett.8b00245 | Mus musculus | 2 |
| 18842405 | 10.1016/j.bmcl.2008.09.090 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 18842405 | 10.1016/j.bmcl.2008.09.090 | HN5 | 1 |
| 18842405 | 10.1016/j.bmcl.2008.09.090 | BT-474 | 1 |
| 18842405 | 10.1016/j.bmcl.2008.09.090 | ADMET | 1 |
| 30344906 | 10.1021/acsmedchemlett.8b00245 | Trypanosoma brucei brucei | 1 |
| 30565923 | 10.1021/acs.jmedchem.8b01153 | Epidermal growth factor receptor | 1 |
| 30565923 | 10.1021/acs.jmedchem.8b01153 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 30565923 | 10.1021/acs.jmedchem.8b01153 | Receptor tyrosine-protein kinase erbB-4 | 1 |
Data from ChEMBL 36 via Core Engine