Compound Detail
CHEMBL5414287
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5414287 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOWYFNSUXHAORU-AWEZNQCLSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
3.02
ALogP
4
HBA
3
HBD
86.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.23
Kd 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endoplasmic reticulum chaperone BiP CHEMBL1781865 | Kd | 6.96 | 6.96 | 110.0 | 1 |
| Endoplasmic reticulum chaperone BiP CHEMBL1781865 | IC50 | 6.23 | 6.23 | 590.0 | 2 |
| Stress-70 protein, mitochondrial CHEMBL4295757 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| Heat shock-related 70 kDa protein 2 CHEMBL2062348 | IC50 | 4.86 | 4.86 | 13900.0 | 1 |
| Heat shock cognate 71 kDa protein CHEMBL1275223 | IC50 | 4.36 | 4.36 | 43500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endoplasmic reticulum chaperone BiP | Kd | = | 110.0 | nM | 6.96 | Binding affinity to GRP78 (unknown origin) assessed as dissociation constant | 37690265 |
| Endoplasmic reticulum chaperone BiP | IC50 | = | 590.0 | nM | 6.23 | Inhibition of HspA5 (unknown origin) by FP assay | 36516003 |
| Endoplasmic reticulum chaperone BiP | IC50 | = | 590.0 | nM | 6.23 | Inhibition of His-tagged human recombinant GRP78 expressed in Escherichia coli B... | 37690265 |
| Stress-70 protein, mitochondrial | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of HspA9 (unknown origin) by FP assay | 36516003 |
| Heat shock-related 70 kDa protein 2 | IC50 | = | 13900.0 | nM | 4.86 | Inhibition of HspA2 (unknown origin) by FP assay | 36516003 |
| Heat shock cognate 71 kDa protein | IC50 | = | 43500.0 | nM | 4.36 | Inhibition of HspA8 (unknown origin) by FP assay | 36516003 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36516003 | 10.1021/acs.jmedchem.2c01631 | ADMET | 4 |
| 36516003 | 10.1021/acs.jmedchem.2c01631 | Albumin | 2 |
| 36516003 | 10.1021/acs.jmedchem.2c01631 | Endoplasmic reticulum chaperone BiP | 2 |
| 37690265 | 10.1016/j.ejmech.2023.115792 | Endoplasmic reticulum chaperone BiP | 2 |
| 36516003 | 10.1021/acs.jmedchem.2c01631 | U-251 | 1 |
| 36516003 | 10.1021/acs.jmedchem.2c01631 | NCI-H250 | 1 |
| 36516003 | 10.1021/acs.jmedchem.2c01631 | Panel NCI-60 (60 carcinoma cell lines) | 1 |
| 36516003 | 10.1021/acs.jmedchem.2c01631 | Unchecked | 1 |
| 36516003 | 10.1021/acs.jmedchem.2c01631 | Heat shock 70 kDa protein 1A | 1 |
| 36516003 | 10.1021/acs.jmedchem.2c01631 | Heat shock-related 70 kDa protein 2 | 1 |
| 36516003 | 10.1021/acs.jmedchem.2c01631 | Heat shock 70 kDa protein 6 | 1 |
| 36516003 | 10.1021/acs.jmedchem.2c01631 | Heat shock cognate 71 kDa protein | 1 |
| 36516003 | 10.1021/acs.jmedchem.2c01631 | Stress-70 protein, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine