Compound Detail
CHEMBL5632244
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CN(C)CCCOc1ccc2c(c1)CN(C(=O)c1cc(C(=O)N3Cc4cccc(F)c4C3)ccc1O)C2
Basic Information
| ChEMBL ID | CHEMBL5632244 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQQFZYBBJPQLHT-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
4.17
ALogP
5
HBA
1
HBD
73.3
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.36
Kd 2 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Heat shock protein 75 kDa, mitochondrial CHEMBL1075132 | Kd | 6.33 | 6.33 | 470.0 | 1 |
| Endoplasmin CHEMBL1075323 | Kd | 5.16 | 5.16 | 6940.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.62 | 4.62 | 23700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 440.0 | nM | 6.36 | Antiproliferative activity against human PC-3 cells assessed as inhibition of ce... | 37307624 |
| Heat shock protein 75 kDa, mitochondrial | Kd | = | 470.0 | nM | 6.33 | Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant inc... | 37307624 |
| Endoplasmin | Kd | = | 6940.0 | nM | 5.16 | Binding affinity to GRP94 (unknown origin) assessed as dissociation constant inc... | 37307624 |
| CWR22R | IC50 | = | 8500.0 | nM | 5.07 | Antiproliferative activity against human 22Rv1 cells assessed as inhibition of c... | 37307624 |
| HeLa | IC50 | = | 23700.0 | nM | 4.62 | Antiproliferative activity against human HeLa cells assessed as inhibition of ce... | 37307624 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37307624 | 10.1016/j.ejmech.2023.115531 | HeLa | 6 |
| 37307624 | 10.1016/j.ejmech.2023.115531 | CWR22R | 5 |
| 37307624 | 10.1016/j.ejmech.2023.115531 | Unchecked | 4 |
| 37307624 | 10.1016/j.ejmech.2023.115531 | Heat shock protein 75 kDa, mitochondrial | 3 |
| 37307624 | 10.1016/j.ejmech.2023.115531 | Glutaminase kidney isoform, mitochondrial | 2 |
| 37307624 | 10.1016/j.ejmech.2023.115531 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 2 |
| 37307624 | 10.1016/j.ejmech.2023.115531 | Endoplasmin | 1 |
| 37307624 | 10.1016/j.ejmech.2023.115531 | SK-OV-3 | 1 |
| 37307624 | 10.1016/j.ejmech.2023.115531 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine