Compound Detail
CHEMBL3436359
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CC(=O)N1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)o2)CC1.Cc1ccc(S(=O)(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL3436359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANZYWSJBWOVPCD-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3546969 |
| Active Moiety | CHEMBL3546969 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
586.1
MW (Da)
6.67
ALogP
7
HBA
1
HBD
83.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.94 | 7.94 | 11.4 | 1 |
| BT-474 CHEMBL614529 | IC50 | 7.72 | 7.72 | 19.2 | 1 |
| NCI-N87 CHEMBL614197 | IC50 | 7.61 | 7.61 | 24.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 6.8 | nM | 8.17 | Inhibition of HER-2 (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 ... | 24121234 |
| Epidermal growth factor receptor | IC50 | = | 11.4 | nM | 7.94 | Inhibition of EGFR (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 h... | 24121234 |
| BT-474 | IC50 | = | 19.2 | nM | 7.72 | Cytotoxicity against human BT474 cells after 72 hrs by SRB assay | 24121234 |
| NCI-N87 | IC50 | = | 24.8 | nM | 7.61 | Cytotoxicity against human NCI-N87 cells after 72 hrs by SRB assay | 24121234 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24121234 | 10.1016/j.ejmech.2013.09.032 | Mus musculus | 12 |
| 24121234 | 10.1016/j.ejmech.2013.09.032 | No relevant target | 1 |
| 24121234 | 10.1016/j.ejmech.2013.09.032 | Epidermal growth factor receptor | 1 |
| 24121234 | 10.1016/j.ejmech.2013.09.032 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 24121234 | 10.1016/j.ejmech.2013.09.032 | NCI-N87 | 1 |
| 24121234 | 10.1016/j.ejmech.2013.09.032 | BT-474 | 1 |
Data from ChEMBL 36 via Core Engine