Compound Detail
CHEMBL5633816
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COc1cccc2c1CN(C(=O)c1ccc(O)c(C(=O)N3Cc4ccc(OCCC[P+](c5ccccc5)(c5ccccc5)c5ccccc5)cc4C3)c1)C2
Basic Information
| ChEMBL ID | CHEMBL5633816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVUVYFMEWGOIBY-UHFFFAOYSA-O |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
733.8
MW (Da)
7.48
ALogP
5
HBA
1
HBD
79.3
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.0
Kd 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein 75 kDa, mitochondrial CHEMBL1075132 | Kd | 7.4 | 7.4 | 40.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 5.0 | 5.0 | 10100.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.79 | 4.79 | 16400.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.62 | 4.62 | 23900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein 75 kDa, mitochondrial | Kd | = | 40.0 | nM | 7.4 | Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant inc... | 37307624 |
| CWR22R | IC50 | = | 10100.0 | nM | 5.0 | Antiproliferative activity against human 22Rv1 cells assessed as inhibition of c... | 37307624 |
| HeLa | IC50 | = | 16400.0 | nM | 4.79 | Antiproliferative activity against human HeLa cells assessed as inhibition of ce... | 37307624 |
| PC-3 | IC50 | = | 23900.0 | nM | 4.62 | Antiproliferative activity against human PC-3 cells assessed as inhibition of ce... | 37307624 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37307624 | 10.1016/j.ejmech.2023.115531 | Unchecked | 15 |
| 37307624 | 10.1016/j.ejmech.2023.115531 | Glutaminase kidney isoform, mitochondrial | 12 |
| 37307624 | 10.1016/j.ejmech.2023.115531 | HeLa | 7 |
| 37307624 | 10.1016/j.ejmech.2023.115531 | CWR22R | 5 |
| 37307624 | 10.1016/j.ejmech.2023.115531 | Heat shock protein 75 kDa, mitochondrial | 3 |
| 37307624 | 10.1016/j.ejmech.2023.115531 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 2 |
| 37307624 | 10.1016/j.ejmech.2023.115531 | RAC-alpha serine/threonine-protein kinase | 2 |
| 37307624 | 10.1016/j.ejmech.2023.115531 | Cyclin-dependent kinase 4 | 2 |
| 37307624 | 10.1016/j.ejmech.2023.115531 | Endoplasmin | 1 |
| 37307624 | 10.1016/j.ejmech.2023.115531 | PC-3 | 1 |
| 37307624 | 10.1016/j.ejmech.2023.115531 | Cell membrane | 1 |
Data from ChEMBL 36 via Core Engine