Compound Detail
CHEMBL3436357
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CCOC(=O)N1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)o2)CC1.Cc1ccc(S(=O)(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL3436357 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJOFBQMNYZZNDX-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3546967 |
| Active Moiety | CHEMBL3546967 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
616.1
MW (Da)
7.28
ALogP
8
HBA
1
HBD
93.0
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.84 | 7.84 | 14.4 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 7.05 | 7.05 | 88.1 | 1 |
| NCI-N87 CHEMBL614197 | IC50 | 7.01 | 7.01 | 97.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 14.4 | nM | 7.84 | Inhibition of HER-2 (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 ... | 24121234 |
| Epidermal growth factor receptor | IC50 | = | 28.0 | nM | 7.55 | Inhibition of EGFR (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 h... | 24121234 |
| BT-474 | IC50 | = | 88.1 | nM | 7.05 | Cytotoxicity against human BT474 cells after 72 hrs by SRB assay | 24121234 |
| NCI-N87 | IC50 | = | 97.7 | nM | 7.01 | 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 | 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