Compound Detail
CHEMBL4075556
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Basic Information
| ChEMBL ID | CHEMBL4075556 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJODJXMSNZNVSM-UHFFFAOYSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
363.2
MW (Da)
4.43
ALogP
4
HBA
2
HBD
58.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.92
Kd 2 meas. best 6.5
Ki 2 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | Kd | 6.5 | 6.5 | 320.0 | 1 |
| Endoplasmin CHEMBL4748 | Ki | 6.36 | 6.36 | 440.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 6.19 | 6.19 | 650.0 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | Ki | 6.08 | 6.08 | 840.0 | 1 |
| Endoplasmin CHEMBL4748 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | Kd | = | 320.0 | nM | 6.5 | Binding affinity to human N-terminal 6His-tagged HSP90alpha (1 to 236 residues) ... | 29528635 |
| Endoplasmin | Ki | = | 440.0 | nM | 6.36 | Displacement of FITC-geldanamycin from full length dog GRP94 at 277 K after 5 hr... | 29528635 |
| Unchecked | Kd | = | 650.0 | nM | 6.19 | Binding affinity to dog N-terminal GST-tagged GRP94 N41 deletion mutant (69 to 3... | 29528635 |
| Heat shock protein HSP 90-alpha | Ki | = | 840.0 | nM | 6.08 | Displacement of FITC-geldanamycin from human HSP90alpha at 277 K after 5 hrs by ... | 29528635 |
| Endoplasmin | IC50 | = | 1200.0 | nM | 5.92 | Displacement of FITC-geldanamycin from full length dog GRP94 at 277 K after 5 hr... | 29528635 |
| Heat shock protein HSP 90-alpha | IC50 | = | 6200.0 | nM | 5.21 | Displacement of FITC-geldanamycin from human HSP90alpha at 277 K after 5 hrs by ... | 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 | Unchecked | 2 |
| 29528635 | 10.1021/acs.jmedchem.7b01608 | Endoplasmin | 2 |
Data from ChEMBL 36 via Core Engine