Compound Detail
CHEMBL536072
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Basic Information
| ChEMBL ID | CHEMBL536072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYWDDCSVWDVRQC-UHFFFAOYSA-N |
| Parent Compound | CHEMBL468781 |
| Active Moiety | CHEMBL468781 |
3
Targets
5
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
318.8
MW (Da)
2.13
ALogP
7
HBA
1
HBD
91.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 7.75 | 7.1667 | 18.0 | 3 |
| BT-474 CHEMBL614529 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9000.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 88465.04 | nM | Mus musculus |
| T1/2 | 0.9 | hr | Mus musculus |
| Tmax | 0.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP90 | IC50 | = | 18.0 | nM | 7.75 | Binding affinity to human recombinant HSP90 in MCF7 cell lysates assessed as inh... | 17488003 |
| Heat shock protein HSP90 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human recombinant HSP90 in MCF7 cells assessed as Her2 degradation | 17488003 |
| BT-474 | IC50 | = | 50.0 | nM | 7.3 | Antiproliferative activity against human BT474 cells by MTS assay | 17488003 |
| MCF7 | IC50 | = | 150.0 | nM | 6.82 | Antiproliferative activity against human MCF7 cells by MTS assay | 17488003 |
| Heat shock protein HSP90 | IC50 | = | 900.0 | nM | 6.05 | Binding affinity to human recombinant HSP90 assessed as inhibition of biotinylat... | 17488003 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17488003 | 10.1021/jm050752+ | Mus musculus | 4 |
| 17488003 | 10.1021/jm050752+ | Heat shock protein HSP90 | 3 |
| 17488003 | 10.1021/jm050752+ | No relevant target | 2 |
| 17488003 | 10.1021/jm050752+ | MCF7 | 1 |
| 17488003 | 10.1021/jm050752+ | BT-474 | 1 |
| 17488003 | 10.1021/jm050752+ | Liver microsomes | 1 |
| 17488003 | 10.1021/jm050752+ | NCI-N87 | 1 |
| 17488003 | 10.1021/jm050752+ | Serum | 1 |
Data from ChEMBL 36 via Core Engine