Compound Detail
CHEMBL5639838
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C[C@@H]1[C@]2(O[C@H]3C=C4[C@@H]5CC[C@H]6Cc7nc8c(nc7C[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@]31O)C[C@@H]1CC[C@H]3C4=C[C@@H]5O[C@@]6(CCC(C)(C)O6)[C@@H](C)[C@@H]5[C@@]4(C)[C@H](O)C[C@@H]3[C@@]1(C)C8)O[C@](C)(CO)C[C@H]2O
Basic Information
| ChEMBL ID | CHEMBL5639838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLNNCKCXIGOGLJ-RTRKAOQRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
897.2
MW (Da)
6.32
ALogP
11
HBA
5
HBD
163.8
PSA (Ų)
0.20
QED
3
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock cognate 71 kDa protein CHEMBL1275223 | Kd | 6.2 | 6.2 | 625.0 | 1 |
| Endoplasmic reticulum chaperone BiP CHEMBL1781865 | Kd | 6.17 | 6.17 | 679.0 | 1 |
| Heat shock 70 kDa protein 1A CHEMBL5460 | Kd | 5.79 | 5.79 | 1630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock cognate 71 kDa protein | Kd | = | 625.0 | nM | 6.2 | Binding affinity to human recombinant full length HSPA8 (42 to 401 residues) exp... | 37690265 |
| Endoplasmic reticulum chaperone BiP | Kd | = | 679.0 | nM | 6.17 | Binding affinity to GRP78 (unknown origin) assessed as dissociation constant | 37690265 |
| Heat shock 70 kDa protein 1A | Kd | = | 1630.0 | nM | 5.79 | Binding affinity to HSPA1A (unknown origin) assessed as dissociation constant | 37690265 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37690265 | 10.1016/j.ejmech.2023.115792 | Endoplasmic reticulum chaperone BiP | 1 |
| 37690265 | 10.1016/j.ejmech.2023.115792 | Heat shock cognate 71 kDa protein | 1 |
| 37690265 | 10.1016/j.ejmech.2023.115792 | Heat shock 70 kDa protein 1A | 1 |
Data from ChEMBL 36 via Core Engine