Compound Detail
CHEMBL1215539
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL1215539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWKQBIRSZKDRSA-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
283.3
MW (Da)
2.82
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 2 meas. best 7.51
Kd 2 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 | 8.7 | 8.7 | 2.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.51 | 7.075 | 31.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP90 | Kd | = | 0.54 | nM | 9.27 | Inhibition of HSP90 (unknown origin) | 35033884 |
| Unchecked | Kd | = | 2.0 | nM | 8.7 | Binding affinity to Hsp90 N-terminal ATPase domain by isothermal titration calor... | 20662534 |
| HCT-116 | IC50 | = | 31.0 | nM | 7.51 | Antiproliferative activity against human HCT-116 cells | 35033884 |
| HCT-116 | IC50 | = | 230.0 | nM | 6.64 | Cytotoxicity against human HCT116 cells by Alamar blue assay | 20662534 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20662534 | 10.1021/jm100060b | HCT-116 | 1 |
| 20662534 | 10.1021/jm100060b | Unchecked | 1 |
| 35033884 | 10.1016/j.bmc.2022.116614 | Heat shock protein HSP90 | 1 |
| 35033884 | 10.1016/j.bmc.2022.116614 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine