Compound Detail
CHEMBL4098757
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Basic Information
| ChEMBL ID | CHEMBL4098757 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQHNBYGWOOLLIS-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
410.4
MW (Da)
2.70
ALogP
8
HBA
2
HBD
110.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.76
Kd 1 meas. best 5.4
Ki 1 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 5.4 | 5.4 | 4000.0 | 1 |
| Endoplasmin CHEMBL4748 | Ki | 5.39 | 5.39 | 4100.0 | 1 |
| Endoplasmin CHEMBL4748 | IC50 | 4.76 | 4.76 | 17400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 4000.0 | nM | 5.4 | Binding affinity to dog N-terminal GST-tagged GRP94 N41 deletion mutant (69 to 3... | 29528635 |
| Endoplasmin | Ki | = | 4100.0 | nM | 5.39 | Displacement of FITC-geldanamycin from full length dog GRP94 at 277 K after 5 hr... | 29528635 |
| Endoplasmin | IC50 | = | 17400.0 | nM | 4.76 | Displacement of FITC-geldanamycin from full length dog GRP94 at 277 K after 5 hr... | 29528635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29528635 | 10.1021/acs.jmedchem.7b01608 | Heat shock protein HSP 90-alpha | 4 |
| 29528635 | 10.1021/acs.jmedchem.7b01608 | Endoplasmin | 3 |
| 29528635 | 10.1021/acs.jmedchem.7b01608 | Unchecked | 2 |
| 29528635 | 10.1021/acs.jmedchem.7b01608 | Heat shock protein HSP90 | 2 |
Data from ChEMBL 36 via Core Engine