Compound Detail
CHEMBL1652407
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COc1ccc(C(=O)Nc2ccc(N[C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(O)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL1652407 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFYNJJUUNYPJQN-QGWJVEIISA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
624.6
MW (Da)
5.49
ALogP
10
HBA
3
HBD
133.8
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 9.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.36 | 8.695 | 0.4 | 2 |
| A549 CHEMBL392 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| KB CHEMBL398 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 0.44 | nM | 9.36 | Cytotoxicity against human 95-D cells after 72 hrs by MTT assay | 21145139 |
| A549 | IC50 | = | 3.41 | nM | 8.47 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 21145139 |
| KB | IC50 | = | 6.76 | nM | 8.17 | Cytotoxicity against human KB cells after 72 hrs by MTT assay | 21145139 |
| NON-PROTEIN TARGET | IC50 | = | 9.28 | nM | 8.03 | Cytotoxicity against human KB/VCR cells after 72 hrs by MTT assay | 21145139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21145139 | 10.1016/j.ejmech.2010.11.016 | NON-PROTEIN TARGET | 2 |
| 21145139 | 10.1016/j.ejmech.2010.11.016 | KB | 2 |
| 21145139 | 10.1016/j.ejmech.2010.11.016 | A549 | 1 |
Data from ChEMBL 36 via Core Engine