Compound Detail
CHEMBL5405902
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Basic Information
| ChEMBL ID | CHEMBL5405902 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHOOWEDYUPIFEQ-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
3.46
ALogP
6
HBA
1
HBD
72.8
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein disulfide-isomerase CHEMBL5422 | IC50 | 5.89 | 5.37 | 1280.0 | 2 |
| Platelet CHEMBL4296519 | IC50 | 5.8 | 5.705 | 1580.0 | 2 |
| RPMI-8226 CHEMBL614882 | IC50 | 5.65 | 5.65 | 2260.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.91 | 4.91 | 12390.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.41 | 4.41 | 38940.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein disulfide-isomerase | IC50 | = | 1280.0 | nM | 5.89 | Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation u... | 38381886 |
| Platelet | IC50 | = | 1580.0 | nM | 5.8 | Antiplatelet activity in human platelets assessed as inhibition of collagen-indu... | 38381886 |
| RPMI-8226 | IC50 | = | 2260.0 | nM | 5.65 | Cytotoxicity against human RPMI-8226 cells assessed as reduction in cell viabili... | 38381886 |
| Platelet | IC50 | = | 2430.0 | nM | 5.61 | Antiplatelet activity in human platelets assessed as inhibition of U46619-induce... | 38381886 |
| A549 | IC50 | = | 12390.0 | nM | 4.91 | Cytotoxicity against human A549 cells assessed as reduction in cell viability in... | 38381886 |
| Protein disulfide-isomerase | IC50 | = | 13990.0 | nM | 4.85 | Inhibition of human recombinant PDI assessed as inhibition of E-GSH formation us... | 38381886 |
| MDA-MB-231 | IC50 | = | 38940.0 | nM | 4.41 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 38381886 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38381886 | 10.1021/acs.jmedchem.3c02107 | Protein disulfide-isomerase | 2 |
| 38381886 | 10.1021/acs.jmedchem.3c02107 | Platelet | 2 |
| 38381886 | 10.1021/acs.jmedchem.3c02107 | A549 | 1 |
| 38381886 | 10.1021/acs.jmedchem.3c02107 | MDA-MB-231 | 1 |
| 38381886 | 10.1021/acs.jmedchem.3c02107 | U-87 MG | 1 |
| 38381886 | 10.1021/acs.jmedchem.3c02107 | RPMI-8226 | 1 |
| 38381886 | 10.1021/acs.jmedchem.3c02107 | EA.hy 926 | 1 |
| 38381886 | 10.1021/acs.jmedchem.3c02107 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine