Compound Detail
CHEMBL375462
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Basic Information
| ChEMBL ID | CHEMBL375462 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBBCAAXVXOVGLY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
304.7
MW (Da)
1.83
ALogP
7
HBA
2
HBD
102.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP90 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of human recombinant HSP90 in MCF7 cells assessed as Her2 degradation | 17488003 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22217465 | 10.1124/dmd.111.043000 | Liver microsome | 10 |
| 22217465 | 10.1124/dmd.111.043000 | Hepatocyte | 2 |
| 17488003 | 10.1021/jm050752+ | Heat shock protein HSP90 | 1 |
| 22217465 | 10.1124/dmd.111.043000 | ADMET | 1 |
| 22217465 | 10.1124/dmd.111.043000 | Cytochrome P450 2C19 | 1 |
| 22217465 | 10.1124/dmd.111.043000 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine