Compound Detail
CHEMBL1230584
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Basic Information
| ChEMBL ID | CHEMBL1230584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOASEWXFCTZRDF-UHFFFAOYSA-N |
3
Targets
5
Activities
3
Assay Types
25
PK Parameters
19
Publications
0
Known Names
Molecular Properties
413.9
MW (Da)
3.25
ALogP
7
HBA
2
HBD
99.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.7
EC50 1 meas. best 7.85
IC50 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
| Endoplasmin CHEMBL1075323 | Ki | 7.21 | 7.21 | 61.0 | 1 |
| Heat shock protein 75 kDa, mitochondrial CHEMBL1075132 | Ki | 6.59 | 6.59 | 255.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8159.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 5186.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4713.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2118.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4419.0 | ng.hr.mL-1 | Mus musculus |
| CL | 119.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 276.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 727.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 4558.96 | nM | Mus musculus |
| Cmax | 5179.87 | nM | Mus musculus |
| Cmax | 3493.51 | nM | Mus musculus |
| Cmax | 2017.35 | nM | Mus musculus |
| Cmax | 3759.27 | nM | Mus musculus |
| Fu | 0.033 | - | Homo sapiens |
| Fu | 0.058 | - | Rattus norvegicus |
| Fu | 0.034 | - | Mus musculus |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 1.6 | hr | Mus musculus |
| T1/2 | 2.1 | hr | Mus musculus |
| T1/2 | 1.2 | hr | Mus musculus |
| T1/2 | 1.5 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
| Tmax | 0.083 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | Ki | = | 0.2 | nM | 9.7 | Binding affinity at recombinant Hsp90alpha incubated for 16 hrs by fluorescence ... | 22938030 |
| Heat shock protein HSP 90-alpha | IC50 | = | 1.1 | nM | 8.96 | Inhibition of Hsp90alpha | 22938030 |
| Heat shock protein HSP 90-alpha | EC50 | = | 14.0 | nM | 7.85 | Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2 | 22938030 |
| Endoplasmin | Ki | = | 61.0 | nM | 7.21 | Binding affinity at Grp94 incubated for 16 hrs by fluorescence polarization comp... | 22938030 |
| Heat shock protein 75 kDa, mitochondrial | Ki | = | 255.0 | nM | 6.59 | Binding affinity at TRAP1 incubated for 16 hrs by fluorescence polarization comp... | 22938030 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22938030 | 10.1021/jm300810x | Mus musculus | 20 |
| 22938030 | 10.1021/jm300810x | Heat shock protein HSP90 | 19 |
| 22938030 | 10.1021/jm300810x | Plasma | 7 |
| 22938030 | 10.1021/jm300810x | ADMET | 6 |
| 22938030 | 10.1021/jm300810x | Brain | 5 |
| 22938030 | 10.1021/jm300810x | Spleen | 5 |
| 22938030 | 10.1021/jm300810x | NCI-N87 | 5 |
| 22938030 | 10.1021/jm300810x | Heat shock protein HSP 90-alpha | 4 |
| 22938030 | 10.1021/jm300810x | Liver microsomes | 2 |
| 22938030 | 10.1021/jm300810x | Caco-2 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 22938030 | 10.1021/jm300810x | NON-PROTEIN TARGET | 1 |
| 22938030 | 10.1021/jm300810x | Serum | 1 |
| 22938030 | 10.1021/jm300810x | Liver | 1 |
| 22938030 | 10.1021/jm300810x | Endoplasmin | 1 |
| 22938030 | 10.1021/jm300810x | Heat shock protein 75 kDa, mitochondrial | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine