Compound Detail
CHEMBL3104859
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CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O)C2=O
Basic Information
| ChEMBL ID | CHEMBL3104859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KUFRQPKVAWMTJO-SBNHGUPZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
616.8
MW (Da)
1.91
ALogP
10
HBA
4
HBD
169.5
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Heat shock protein HSP 90-beta CHEMBL4303 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Endoplasmin CHEMBL1075323 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Heat shock protein 75 kDa, mitochondrial CHEMBL1075132 | Ki | 6.49 | 6.49 | 326.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | Ki | = | 2.0 | nM | 8.7 | Binding affinity to human N-terminal polyHis-tagged HSP90alpha (D9 to E236) open... | 24332488 |
| Heat shock protein HSP 90-beta | Ki | = | 2.0 | nM | 8.7 | Binding affinity to human N-terminal polyHis-tagged HSP90beta (D9 to E236) expre... | 24332488 |
| Endoplasmin | Ki | = | 5.0 | nM | 8.3 | Binding affinity to human N-terminal polyHis-tagged GRP94 (L69 to N337) expresse... | 24332488 |
| Heat shock protein 75 kDa, mitochondrial | Ki | = | 326.0 | nM | 6.49 | Binding affinity to human recombinant TRAP1 after 3 hrs by fluorescence polariza... | 24332488 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24332488 | 10.1016/j.bmcl.2013.11.036 | Unchecked | 4 |
| 24332488 | 10.1016/j.bmcl.2013.11.036 | Heat shock protein HSP 90-alpha | 1 |
| 24332488 | 10.1016/j.bmcl.2013.11.036 | Heat shock protein HSP 90-beta | 1 |
| 24332488 | 10.1016/j.bmcl.2013.11.036 | Endoplasmin | 1 |
| 24332488 | 10.1016/j.bmcl.2013.11.036 | Heat shock protein 75 kDa, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine