Compound Detail
CHEMBL421647
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CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCF)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
Basic Information
| ChEMBL ID | CHEMBL421647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJQZNSRAELHXBT-HSHPMGMFSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
591.7
MW (Da)
2.32
ALogP
9
HBA
4
HBD
166.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.92
Kd 2 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-BR-3 CHEMBL613834 | IC50 | 7.92 | 7.82 | 12.0 | 3 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | Kd | 6.1 | 6.1 | 800.0 | 1 |
| Heat shock protein HSP 90-beta CHEMBL4303 | Kd | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-BR-3 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of oncogene product p185 erbB-2 from human breast cancer cells(SK-BR-... | 7562911 |
| SK-BR-3 | IC50 | = | 17.0 | nM | 7.77 | Cytotoxicity against SKBr3 cells | 16165354 |
| SK-BR-3 | IC50 | = | 17.0 | nM | 7.77 | Cytotoxicity against human SKBR3 cells after 72 hrs by celltiter-glo assay | 19405528 |
| Heat shock protein HSP 90-alpha | Kd | = | 800.0 | nM | 6.1 | Binding affinity for human heat shock protein 90 in scintillation proximity assa... | 16165354 |
| Heat shock protein HSP 90-beta | Kd | = | 800.0 | nM | 6.1 | Binding affinity to human recombinant HSP90 | 19405528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7562911 | 10.1021/jm00019a010 | SK-BR-3 | 3 |
| 16165354 | 10.1016/j.bmcl.2005.08.013 | Heat shock protein HSP 90-alpha | 1 |
| 16165354 | 10.1016/j.bmcl.2005.08.013 | SK-BR-3 | 1 |
| 19405528 | 10.1021/jm900098v | SK-BR-3 | 1 |
| 19405528 | 10.1021/jm900098v | Heat shock protein HSP 90-beta | 1 |
Data from ChEMBL 36 via Core Engine