Compound Detail
CHEMBL462871
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N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc5ncccc5c4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL462871 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKJUQSPQYGQPBH-VBHAUSMQSA-N |
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
2.28
ALogP
12
HBA
4
HBD
177.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 7.3
IC50 1 meas. best 6.05
Ki 1 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 7.3 | 7.3 | 50.0 | 2 |
| Endoplasmic reticulum chaperone BiP CHEMBL1781865 | Kd | 7.22 | 7.11 | 60.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 6.51 | 6.51 | 310.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 50.0 | nM | 7.3 | Binding affinity to HSP70 by Biocore direct binding assay | 19256508 |
| Unchecked | Kd | = | 50.0 | nM | 7.3 | Binding affinity to HSP70 by surface plasmon resonance analysis | 21526763 |
| Endoplasmic reticulum chaperone BiP | Kd | = | 60.0 | nM | 7.22 | Binding affinity to histidine-tagged Grp78 by surface plasmon resonance analysis | 21526763 |
| Endoplasmic reticulum chaperone BiP | Kd | = | 100.0 | nM | 7.0 | Binding affinity to Grp78 by isothermal titration calorimetric analysis | 21526763 |
| Unchecked | Ki | = | 310.0 | nM | 6.51 | Inhibition of HSP70 by fluorescence polarization assay | 21526763 |
| Unchecked | IC50 | = | 900.0 | nM | 6.05 | Displacement of fluorescein labeled N6-(6-amino)hexyl-ATP-5-FAM from HSP70 by fl... | 19256508 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19256508 | 10.1021/jm801627a | Unchecked | 3 |
| 21526763 | 10.1021/jm101625x | Endoplasmic reticulum chaperone BiP | 2 |
| 21526763 | 10.1021/jm101625x | Unchecked | 2 |
| 19256508 | 10.1021/jm801627a | HCT-116 | 1 |
| 21526763 | 10.1021/jm101625x | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine