Compound Detail
CHEMBL5422446
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CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCc3cn(CCCOS(=O)(=O)c4ccc(C)cc4)nn3)=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 | CHEMBL5422446 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LSMXFFSUJBAJGI-IUBULWHHSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
839.0
MW (Da)
3.25
ALogP
15
HBA
4
HBD
240.4
PSA (Ų)
0.10
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.36
Kd 1 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-BR-3 CHEMBL613834 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| NHDF CHEMBL614200 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | Kd | 5.31 | 5.31 | 4930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-BR-3 | IC50 | = | 440.0 | nM | 6.36 | Anticancer activity against human SK-BR-3 cells assessed as cell growth inhibiti... | 37210951 |
| NHDF | IC50 | = | 440.0 | nM | 6.36 | Cytotoxicity against human HDF cells assessed as cell growth inhibition incubate... | 37210951 |
| SK-OV-3 | IC50 | = | 450.0 | nM | 6.35 | Anticancer activity against human SK-OV-3 cells assessed as cell growth inhibiti... | 37210951 |
| PC-3 | IC50 | = | 460.0 | nM | 6.34 | Anticancer activity against human PC-3 cells assessed as cell growth inhibition ... | 37210951 |
| Heat shock protein HSP 90-alpha | Kd | = | 4930.0 | nM | 5.31 | Binding affinity to recombinant human HSP90alpha assessed as dissociation consta... | 37210951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37210951 | 10.1016/j.ejmech.2023.115450 | Heat shock protein HSP 90-alpha | 5 |
| 37210951 | 10.1016/j.ejmech.2023.115450 | SK-BR-3 | 2 |
| 37210951 | 10.1016/j.ejmech.2023.115450 | SK-OV-3 | 2 |
| 37210951 | 10.1016/j.ejmech.2023.115450 | PC-3 | 2 |
| 37210951 | 10.1016/j.ejmech.2023.115450 | ADMET | 2 |
| 37210951 | 10.1016/j.ejmech.2023.115450 | NHDF | 1 |
| 37210951 | 10.1016/j.ejmech.2023.115450 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine