Compound Detail
CHEMBL1215467
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Basic Information
| ChEMBL ID | CHEMBL1215467 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPKGPEGXWFTAIR-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
297.4
MW (Da)
3.38
ALogP
3
HBA
2
HBD
60.8
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Kd 3 meas. best 9.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP90 CHEMBL2095165 | Kd | 9.27 | 9.27 | 0.5 | 1 |
| Unchecked CHEMBL612545 | Kd | 9.27 | 9.27 | 0.5 | 1 |
| Heat shock protein HSP 90-beta CHEMBL4303 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.51 | 7.51 | 31.0 | 2 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 115.0 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 0.54 | nM | 9.27 | Binding affinity to Hsp90 N-terminal ATPase domain by isothermal titration calor... | 20662534 |
| Heat shock protein HSP90 | Kd | = | 0.54 | nM | 9.27 | Binding affinity to human N-terminal ATPase domain of Hsp90 by isothermal titrat... | 20718493 |
| Heat shock protein HSP 90-beta | IC50 | = | 4.0 | nM | 8.4 | Inhibition of HSP90beta (unknown origin) incubated for 24 hrs by fluorescence po... | 37619298 |
| HCT-116 | IC50 | = | 31.0 | nM | 7.51 | Cytotoxicity against human HCT116 cells by Alamar blue assay | 20662534 |
| HCT-116 | IC50 | = | 31.0 | nM | 7.51 | Antiproliferative activity against human HCT116 cells by Alamar blue assay | 20718493 |
| Heat shock protein HSP 90-alpha | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of 6His-tagged human HSP90alpha N-terminal domain (1 to 223 residues)... | 37619298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20662534 | 10.1021/jm100060b | Mus musculus | 4 |
| 20718493 | 10.1021/jm100059d | Heat shock protein HSP90 | 3 |
| 20662534 | 10.1021/jm100060b | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 20662534 | 10.1021/jm100060b | No relevant target | 1 |
| 20662534 | 10.1021/jm100060b | ADMET | 1 |
| 20662534 | 10.1021/jm100060b | HCT-116 | 1 |
| 20662534 | 10.1021/jm100060b | Unchecked | 1 |
| 20718493 | 10.1021/jm100059d | HCT-116 | 1 |
| 27982595 | 10.1021/acs.jmedchem.6b00725 | Heat shock protein HSP90 | 1 |
| 37619298 | 10.1016/j.ejmech.2023.115690 | Heat shock protein HSP 90-alpha | 1 |
| 37619298 | 10.1016/j.ejmech.2023.115690 | Heat shock protein HSP 90-beta | 1 |
Data from ChEMBL 36 via Core Engine