Compound Detail
CHEMBL4762045
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Basic Information
| ChEMBL ID | CHEMBL4762045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITCGUJMFPBLPLY-KPKJPENVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
324.3
MW (Da)
5.73
ALogP
2
HBA
0
HBD
18.5
PSA (Ų)
0.64
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.1 | 6.1 | 790.0 | 1 |
| Protein disulfide-isomerase A6 CHEMBL2146308 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Protein disulfide-isomerase A3 CHEMBL4296001 | IC50 | 4.78 | 4.78 | 16500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 790.0 | nM | 6.1 | Inhibition of PDI (unknown origin) expressed in Escherichia coli BL21 (DE3) incu... | 31787362 |
| Protein disulfide-isomerase A6 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of PDIA6 (unknown origin) expressed in Escherichia coli BL21 (DE3) in... | 31787362 |
| Protein disulfide-isomerase A3 | IC50 | = | 16500.0 | nM | 4.78 | Inhibition of PDIA3 (unknown origin) expressed in Escherichia coli BL21 (DE3) in... | 31787362 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31787362 | 10.1016/j.ejmech.2019.111906 | Unchecked | 6 |
| 31787362 | 10.1016/j.ejmech.2019.111906 | Protein disulfide-isomerase A3 | 1 |
| 31787362 | 10.1016/j.ejmech.2019.111906 | Protein disulfide-isomerase A4 | 1 |
| 31787362 | 10.1016/j.ejmech.2019.111906 | Thioredoxin domain-containing protein 5 | 1 |
| 31787362 | 10.1016/j.ejmech.2019.111906 | Protein disulfide-isomerase A6 | 1 |
| 31787362 | 10.1016/j.ejmech.2019.111906 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine