Compound Detail
CHEMBL4542919
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Basic Information
| ChEMBL ID | CHEMBL4542919 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHOOZADJPNUFOQ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
2.15
ALogP
7
HBA
1
HBD
94.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.0
EC50 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Huh-7 CHEMBL614039 | EC50 | 6.3 | 6.3 | 500.0 | 1 |
| Protein disulfide-isomerase CHEMBL5422 | IC50 | 5.0 | 4.985 | 10000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Huh-7 | EC50 | = | 500.0 | nM | 6.3 | Antiproliferative activity against human Huh-7 cells after 24 hrs by Cell Titer ... | - |
| Protein disulfide-isomerase | IC50 | = | 10000.0 | nM | 5.0 | Covalent inhibition of PDI (unknown origin) by insulin aggregation assay | 38381886 |
| Protein disulfide-isomerase | IC50 | = | 10790.0 | nM | 4.97 | Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherich... | 30759340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30759340 | 10.1021/acs.jmedchem.8b01951 | U-87 MG | 4 |
| 30759340 | 10.1021/acs.jmedchem.8b01951 | Protein disulfide-isomerase | 4 |
| 32830969 | 10.1021/acs.jmedchem.0c00728 | Protein disulfide-isomerase | 4 |
| 30759340 | 10.1021/acs.jmedchem.8b01951 | A 172 | 3 |
| 30759340 | 10.1021/acs.jmedchem.8b01951 | Eukaryotic translation initiation factor 2 subunit 1 | 2 |
| 30759340 | 10.1021/acs.jmedchem.8b01951 | 72 kDa type IV collagenase | 1 |
| 30759340 | 10.1021/acs.jmedchem.8b01951 | D54 cell line | 1 |
| 38381886 | 10.1021/acs.jmedchem.3c02107 | Protein disulfide-isomerase | 1 |
Data from ChEMBL 36 via Core Engine