Compound Detail
CHEMBL500217
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O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5Cc5ccccc5)c4)c3s2)C1)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL500217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKMMLNQHOCOLSR-AOYPEHQESA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
578.7
MW (Da)
4.99
ALogP
9
HBA
2
HBD
93.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| HN5 CHEMBL614828 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of ErbB2 by HTRF assay | 19208477 |
| Epidermal growth factor receptor | IC50 | = | 90.0 | nM | 7.05 | Inhibition of EGFR by HTRF assay | 19208477 |
| BT-474 | IC50 | = | 110.0 | nM | 6.96 | Antiproliferative activity against human BT474 cells overexpressing ErbB2 after ... | 19208477 |
| HN5 | IC50 | = | 190.0 | nM | 6.72 | Antiproliferative activity against human HN5 cells overexpressing EGFR after 3 d... | 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 | Mus musculus | 1 |
| 19208477 | 10.1016/j.bmcl.2009.01.080 | Plasma | 1 |
| 19208477 | 10.1016/j.bmcl.2009.01.080 | HFF | 1 |
Data from ChEMBL 36 via Core Engine