Compound Detail
CHEMBL500381
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CCC(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
Basic Information
| ChEMBL ID | CHEMBL500381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKBPBVLIFVBKCV-TZIWHRDSSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
551.0
MW (Da)
5.84
ALogP
8
HBA
2
HBD
85.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-474 CHEMBL614529 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| HN5 CHEMBL614828 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-474 | IC50 | = | 18.0 | nM | 7.75 | Antiproliferative activity against human BT474 cells overexpressing ErbB2 after ... | 18842405 |
| HN5 | IC50 | = | 52.0 | nM | 7.28 | Antiproliferative activity against human HN5 cells overexpressing EGFR after 3 d... | 18842405 |
| Epidermal growth factor receptor | IC50 | = | 63.0 | nM | 7.2 | Inhibition of EGFR kinase | 18842405 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of ErbB2 kinase | 18842405 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18842405 | 10.1016/j.bmcl.2008.09.090 | Epidermal growth factor receptor | 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 |
Data from ChEMBL 36 via Core Engine