Compound Detail
CHEMBL515570
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Nc1ncnc2c1nc(NCc1ccc3ncccc3c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL515570 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPAVHMFARWZWPX-NVQRDWNXSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
423.4
MW (Da)
0.18
ALogP
11
HBA
5
HBD
164.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 6.64
IC50 1 meas. best 5.54
Ki 1 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endoplasmic reticulum chaperone BiP CHEMBL1781865 | Kd | 6.64 | 6.55 | 230.0 | 2 |
| Heat shock cognate 71 kDa protein CHEMBL1275223 | Kd | 6.14 | 6.14 | 720.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 5.89 | 5.89 | 1290.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endoplasmic reticulum chaperone BiP | Kd | = | 230.0 | nM | 6.64 | Binding affinity to histidine-tagged Grp78 by surface plasmon resonance analysis | 21526763 |
| Endoplasmic reticulum chaperone BiP | Kd | = | 350.0 | nM | 6.46 | Binding affinity to Grp78 by isothermal titration calorimetric analysis | 21526763 |
| Heat shock cognate 71 kDa protein | Kd | = | 724.44 | nM | 6.14 | Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysi... | 27119979 |
| Heat shock cognate 71 kDa protein | Kd | = | 720.0 | nM | 6.14 | Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysi... | 27119979 |
| Unchecked | Ki | = | 1290.0 | nM | 5.89 | Inhibition of HSP70 by fluorescence polarization assay | 21526763 |
| Unchecked | IC50 | = | 2900.0 | nM | 5.54 | 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 | 2 |
| 21526763 | 10.1021/jm101625x | Endoplasmic reticulum chaperone BiP | 2 |
| 27119979 | 10.1021/acs.jmedchem.5b02001 | Heat shock cognate 71 kDa protein | 2 |
| 19256508 | 10.1021/jm801627a | HCT-116 | 1 |
| 21526763 | 10.1021/jm101625x | Unchecked | 1 |
| 21526763 | 10.1021/jm101625x | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine