Compound Detail
CHEMBL4637290
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Basic Information
| ChEMBL ID | CHEMBL4637290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVBSNHLFRIVWFQ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
317.4
MW (Da)
1.57
ALogP
5
HBA
0
HBD
45.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.21
EC50 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein disulfide-isomerase CHEMBL5422 | Kd | 7.21 | 7.21 | 62.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 7.21 | 7.21 | 62.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein disulfide-isomerase | Kd | = | 62.0 | nM | 7.21 | Reversible binding affinity to full length human N-terminal His6-tagged PDIA1 al... | 31874828 |
| Unchecked | Kd | = | 62.0 | nM | 7.21 | Binding affinity to PDI (unknown origin) | 36490325 |
| Unchecked | EC50 | = | 500.0 | nM | 6.3 | Inhibition of PDI (unknown origin) | 36490325 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36490325 | 10.1021/acs.jmedchem.2c00799 | Unchecked | 2 |
| 31874828 | 10.1016/j.bmcl.2019.126898 | Protein disulfide-isomerase | 1 |
| 36940609 | 10.1016/j.bmc.2023.117239 | Chikungunya virus | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine