Compound Detail
CHEMBL229577
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Basic Information
| ChEMBL ID | CHEMBL229577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUMPZOGCTVEPBT-UHFFFAOYSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
334.8
MW (Da)
2.84
ALogP
7
HBA
1
HBD
82.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 7.57 | 7.485 | 27.0 | 2 |
| BT-474 CHEMBL614529 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| RPTEC CHEMBL614883 | IC50 | 5.64 | 5.2867 | 2300.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP90 | IC50 | = | 27.0 | nM | 7.57 | Inhibition of human recombinant HSP90 in MCF7 cells assessed as Her2 degradation | 17488003 |
| Heat shock protein HSP90 | IC50 | = | 40.0 | nM | 7.4 | Binding affinity to human recombinant HSP90 in MCF7 cell lysates assessed as inh... | 17488003 |
| BT-474 | IC50 | = | 90.0 | nM | 7.05 | Antiproliferative activity against human BT474 cells by MTS assay | 17488003 |
| HT-29 | IC50 | = | 200.0 | nM | 6.7 | Antiproliferative activity against human HT29 cells | 17488003 |
| MCF7 | IC50 | = | 500.0 | nM | 6.3 | Antiproliferative activity against human MCF7 cells by MTS assay | 17488003 |
| RPTEC | IC50 | = | 2300.0 | nM | 5.64 | Antiproliferative activity against human RPTEC | 17488003 |
| RPTEC | IC50 | = | 5000.0 | nM | 5.3 | Selectivity index, ratio of IC50 for human RPTEC cells to IC50 for MCF7 cells | 17488003 |
| RPTEC | IC50 | = | 12000.0 | nM | 4.92 | Selectivity index, ratio of IC50 for human RPTEC cells to IC50 for HT29 cells | 17488003 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17488003 | 10.1021/jm050752+ | RPTEC | 3 |
| 17488003 | 10.1021/jm050752+ | Heat shock protein HSP90 | 2 |
| 17488003 | 10.1021/jm050752+ | MCF7 | 1 |
| 17488003 | 10.1021/jm050752+ | BT-474 | 1 |
| 17488003 | 10.1021/jm050752+ | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine