Compound Detail
CHEMBL538168
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Nc1ncnc2c1nc(NCc1ccc(Cl)c(Cl)c1)n2[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL538168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTHFXORLUDDFQZ-ZDXOVATRSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
531.4
MW (Da)
3.16
ALogP
10
HBA
4
HBD
140.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.62
Kd 1 meas. best 6.11
Ki 1 meas. best 5.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endoplasmic reticulum chaperone BiP CHEMBL1781865 | Kd | 6.11 | 6.11 | 770.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.98 | 5.98 | 1050.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endoplasmic reticulum chaperone BiP | Kd | = | 770.0 | nM | 6.11 | Binding affinity to histidine-tagged Grp78 by surface plasmon resonance analysis | 21526763 |
| Unchecked | Ki | = | 1050.0 | nM | 5.98 | Inhibition of HSP70 by fluorescence polarization assay | 21526763 |
| Unchecked | IC50 | = | 2400.0 | nM | 5.62 | 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