Compound Detail
CHEMBL4647894
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Basic Information
| ChEMBL ID | CHEMBL4647894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPRVTQGQMQJYBZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
4.31
ALogP
8
HBA
2
HBD
100.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endoplasmin CHEMBL1075323 | IC50 | 7.31 | 7.31 | 49.4 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
| Heat shock protein 75 kDa, mitochondrial CHEMBL1075132 | IC50 | 5.16 | 5.16 | 6983.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endoplasmin | IC50 | = | 49.42 | nM | 7.31 | Inhibition of GRP94 (unknown origin) | 31839539 |
| Heat shock protein HSP 90-alpha | IC50 | = | 57.05 | nM | 7.24 | Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in pr... | 31839539 |
| Heat shock protein 75 kDa, mitochondrial | IC50 | = | 6983.0 | nM | 5.16 | Inhibition of TRAP1 (unknown origin) | 31839539 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31839539 | 10.1016/j.bmcl.2019.126809 | Unchecked | 2 |
| 31839539 | 10.1016/j.bmcl.2019.126809 | Heat shock protein HSP 90-alpha | 1 |
| 31839539 | 10.1016/j.bmcl.2019.126809 | Heat shock protein 75 kDa, mitochondrial | 1 |
| 31839539 | 10.1016/j.bmcl.2019.126809 | Endoplasmin | 1 |
Data from ChEMBL 36 via Core Engine