Compound Detail
CHEMBL5631806
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O=C(c1ccc(O)c(C(=O)N2Cc3ccc(OCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3C2)c1)N1Cc2cccc(F)c2C1
Basic Information
| ChEMBL ID | CHEMBL5631806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYEUEQMJHPMJBB-UHFFFAOYSA-O |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
721.8
MW (Da)
7.61
ALogP
4
HBA
1
HBD
70.1
PSA (Ų)
0.12
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.59
Kd 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein 75 kDa, mitochondrial CHEMBL1075132 | Kd | 6.8 | 6.8 | 160.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.59 | 5.59 | 2580.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.42 | 5.42 | 3830.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 5.37 | 5.37 | 4270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein 75 kDa, mitochondrial | Kd | = | 160.0 | nM | 6.8 | Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant inc... | 37307624 |
| PC-3 | IC50 | = | 2580.0 | nM | 5.59 | Antiproliferative activity against human PC-3 cells assessed as inhibition of ce... | 37307624 |
| HeLa | IC50 | = | 3830.0 | nM | 5.42 | Antiproliferative activity against human HeLa cells assessed as inhibition of ce... | 37307624 |
| CWR22R | IC50 | = | 4270.0 | nM | 5.37 | Antiproliferative activity against human 22Rv1 cells assessed as inhibition of c... | 37307624 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37307624 | 10.1016/j.ejmech.2023.115531 | Unchecked | 19 |
| 37307624 | 10.1016/j.ejmech.2023.115531 | Glutaminase kidney isoform, mitochondrial | 15 |
| 37307624 | 10.1016/j.ejmech.2023.115531 | HeLa | 9 |
| 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 | 3 |
| 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