Compound Detail
CHEMBL4635982
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Basic Information
| ChEMBL ID | CHEMBL4635982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEPLAVLBGYNJNC-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
425.4
MW (Da)
3.09
ALogP
9
HBA
2
HBD
115.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 7.32 | 7.32 | 47.9 | 1 |
| Endoplasmin CHEMBL1075323 | IC50 | 7.11 | 7.11 | 78.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.63 | 6.63 | 234.5 | 1 |
| HeLa CHEMBL399 | IC50 | 6.3 | 6.3 | 499.7 | 1 |
| Heat shock protein 75 kDa, mitochondrial CHEMBL1075132 | IC50 | 4.92 | 4.92 | 11883.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | IC50 | = | 47.85 | nM | 7.32 | Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in pr... | 31839539 |
| Endoplasmin | IC50 | = | 77.96 | nM | 7.11 | Inhibition of GRP94 (unknown origin) | 31839539 |
| PC-3 | IC50 | = | 234.5 | nM | 6.63 | Antiproliferative activity against human PC3 cells by MTT assay | 31839539 |
| HeLa | IC50 | = | 499.7 | nM | 6.3 | Antiproliferative activity against human HeLa cells by MTT assay | 31839539 |
| Heat shock protein 75 kDa, mitochondrial | IC50 | = | 11883.0 | nM | 4.92 | Inhibition of TRAP1 (unknown origin) | 31839539 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31839539 | 10.1016/j.bmcl.2019.126809 | Heat shock protein HSP90 | 6 |
| 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 |
| 31839539 | 10.1016/j.bmcl.2019.126809 | HeLa | 1 |
| 31839539 | 10.1016/j.bmcl.2019.126809 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine