Compound Detail
CHEMBL125088
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C=CCNC1=C2C[C@@H](C)C[C@H](OC)C(=O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
Basic Information
| ChEMBL ID | CHEMBL125088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBEQEOTZJKZSQK-NMLDJSRSSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
583.7
MW (Da)
2.75
ALogP
9
HBA
3
HBD
163.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.66
Kd 1 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-BR-3 CHEMBL613834 | IC50 | 6.66 | 6.505 | 220.0 | 2 |
| Heat shock protein HSP 90-beta CHEMBL4303 | Kd | 5.48 | 5.48 | 3300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-BR-3 | IC50 | = | 220.0 | nM | 6.66 | In vitro inhibition of p185 erbB-2 oncoprotein in human breast cancer SK-BR-3 ce... | 7562912 |
| SK-BR-3 | IC50 | = | 450.0 | nM | 6.35 | Cytotoxicity against human SKBR3 cells after 72 hrs by celltiter-glo assay | 19405528 |
| Heat shock protein HSP 90-beta | Kd | = | 3300.0 | nM | 5.48 | Binding affinity to human recombinant HSP90 | 19405528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7562912 | 10.1021/jm00019a011 | 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