Compound Detail
CHEMBL473972
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COC[C@H]1O[C@@H](n2c(NCc3ccc(Cl)c(Cl)c3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL473972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYIGGQQHULYRSZ-LSCFUAHRSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
455.3
MW (Da)
1.59
ALogP
10
HBA
4
HBD
140.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.5
Kd 1 meas. best 6.6
Ki 1 meas. best 5.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endoplasmic reticulum chaperone BiP CHEMBL1781865 | Kd | 6.6 | 6.6 | 250.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.84 | 5.84 | 1440.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endoplasmic reticulum chaperone BiP | Kd | = | 250.0 | nM | 6.6 | Binding affinity to histidine-tagged Grp78 by surface plasmon resonance analysis | 21526763 |
| Unchecked | Ki | = | 1440.0 | nM | 5.84 | Inhibition of HSP70 by fluorescence polarization assay | 21526763 |
| Unchecked | IC50 | = | 3200.0 | nM | 5.5 | 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 |
| 19256508 | 10.1021/jm801627a | HCT-116 | 1 |
| 21526763 | 10.1021/jm101625x | Endoplasmic reticulum chaperone BiP | 1 |
| 21526763 | 10.1021/jm101625x | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine