Compound Detail
CHEMBL1614768
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Nc1ncnc2c1nc(NCc1ccc3ccccc3n1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL1614768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAHSCHKAPXMNFP-NVQRDWNXSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
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 1 meas. best 5.62
Ki 1 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endoplasmic reticulum chaperone BiP CHEMBL1781865 | Kd | 5.62 | 5.62 | 2410.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.37 | 5.37 | 4320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endoplasmic reticulum chaperone BiP | Kd | = | 2410.0 | nM | 5.62 | Binding affinity to histidine-tagged Grp78 by surface plasmon resonance analysis | 21526763 |
| Unchecked | Ki | = | 4320.0 | nM | 5.37 | Inhibition of HSP70 by fluorescence polarization assay | 21526763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21526763 | 10.1021/jm101625x | Endoplasmic reticulum chaperone BiP | 1 |
| 21526763 | 10.1021/jm101625x | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine