Compound Detail
CHEMBL447720
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O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5CCc5ccccc5)c4)c3s2)C1)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL447720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOAKGRBKTPJXHB-XNMGPUDCSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
592.7
MW (Da)
5.18
ALogP
9
HBA
2
HBD
93.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HN5 CHEMBL614828 | IC50 | 5.7 | 5.7 | 2020.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 5.58 | 5.58 | 2660.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.5 | 5.5 | 3160.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 5.31 | 5.31 | 4850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HN5 | IC50 | = | 2020.0 | nM | 5.7 | Antiproliferative activity against human HN5 cells overexpressing EGFR after 3 d... | 19208477 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 2660.0 | nM | 5.58 | Inhibition of ErbB2 by SPA assay | 19208477 |
| Epidermal growth factor receptor | IC50 | = | 3160.0 | nM | 5.5 | Inhibition of EGFR by SPA assay | 19208477 |
| BT-474 | IC50 | = | 4850.0 | nM | 5.31 | Antiproliferative activity against human BT474 cells overexpressing ErbB2 after ... | 19208477 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19208477 | 10.1016/j.bmcl.2009.01.080 | Epidermal growth factor receptor | 2 |
| 19208477 | 10.1016/j.bmcl.2009.01.080 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 19208477 | 10.1016/j.bmcl.2009.01.080 | HN5 | 1 |
| 19208477 | 10.1016/j.bmcl.2009.01.080 | BT-474 | 1 |
| 19208477 | 10.1016/j.bmcl.2009.01.080 | HFF | 1 |
Data from ChEMBL 36 via Core Engine