Compound Detail
CHEMBL451513
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O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCCC1
Basic Information
| ChEMBL ID | CHEMBL451513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWADRORTXGMUIP-FYYLOGMGSA-N |
5
Targets
5
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
592.1
MW (Da)
6.12
ALogP
8
HBA
2
HBD
88.6
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.22
IC50 2 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| BT-474 CHEMBL614529 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.0 | 7.0 | 99.0 | 1 |
| HN5 CHEMBL614828 | EC50 | 6.92 | 6.92 | 120.0 | 1 |
| HFF CHEMBL614071 | EC50 | 5.46 | 5.46 | 3500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 63.0 | ng.hr.kg/mg/ml | 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 | = | 32.0 | nM | 7.5 | Inhibition of ERBb2 by scintillation proximity assay | 19028424 |
| BT-474 | EC50 | = | 60.0 | nM | 7.22 | Antiproliferative activity against human BT474 cells overexpressing ERBb2 after ... | 19028424 |
| Epidermal growth factor receptor | IC50 | = | 99.0 | nM | 7.0 | Inhibition of EGFR by scintillation proximity assay | 19028424 |
| HN5 | EC50 | = | 120.0 | nM | 6.92 | Antiproliferative activity against human HN5 cells overexpressing EGFR after 3 d... | 19028424 |
| HFF | EC50 | = | 3500.0 | nM | 5.46 | Antiproliferative activity against human HFF cells after 3 days by methylene blu... | 19028424 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19028424 | 10.1016/j.bmcl.2008.11.023 | Epidermal growth factor receptor | 2 |
| 19028424 | 10.1016/j.bmcl.2008.11.023 | HN5 | 1 |
| 19028424 | 10.1016/j.bmcl.2008.11.023 | BT-474 | 1 |
| 19028424 | 10.1016/j.bmcl.2008.11.023 | HFF | 1 |
| 19028424 | 10.1016/j.bmcl.2008.11.023 | Mus musculus | 1 |
| 19028424 | 10.1016/j.bmcl.2008.11.023 | Receptor tyrosine-protein kinase erbB-2 | 1 |
Data from ChEMBL 36 via Core Engine