Compound Detail
CHEMBL463598
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Basic Information
| ChEMBL ID | CHEMBL463598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVURBDQHFAMVEO-AATRIKPKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
338.4
MW (Da)
4.76
ALogP
4
HBA
1
HBD
47.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ornithine decarboxylase CHEMBL1869 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ornithine decarboxylase | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of phorbol ester-induced ornithine decarboxylase in human MCF7 cells ... | 10075742 |
| Unchecked | IC50 | = | 8100.0 | nM | 5.09 | Inhibition of bovine NADH-ubiquinone oxidoreductase | 10075742 |
| NON-PROTEIN TARGET | IC50 | = | 13000.0 | nM | 4.89 | Cytotoxicity against mouse Hepa1clc7 cells after 72 hrs | 10075742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10075742 | 10.1021/np980119+ | Unchecked | 1 |
| 10075742 | 10.1021/np980119+ | Ornithine decarboxylase | 1 |
| 10075742 | 10.1021/np980119+ | MCF7 | 1 |
| 10075742 | 10.1021/np980119+ | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine