Compound Detail
CHEMBL5078063
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Basic Information
| ChEMBL ID | CHEMBL5078063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPCKPUQPQYJFKN-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
371.4
MW (Da)
3.04
ALogP
7
HBA
2
HBD
99.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Deoxyhypusine synthase CHEMBL4415 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| SK-MEL-28 CHEMBL614919 | IC50 | 5.49 | 5.49 | 3210.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 5.07 | 5.07 | 8530.0 | 1 |
| B16 CHEMBL381 | IC50 | 4.68 | 4.68 | 20890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Deoxyhypusine synthase | IC50 | = | 330.0 | nM | 6.48 | Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assa... | 34473510 |
| SK-MEL-28 | IC50 | = | 3210.0 | nM | 5.49 | Cytotoxicity against human SK-MEL-28 cells assessed as reduction in cell viabili... | 34473510 |
| A-375 | IC50 | = | 8530.0 | nM | 5.07 | Cytotoxicity against human A-375 cells assessed as reduction in cell viability i... | 34473510 |
| B16 | IC50 | = | 20890.0 | nM | 4.68 | Cytotoxicity against mouse B16 cells assessed as reduction in cell viability inc... | 34473510 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34473510 | 10.1021/acs.jmedchem.1c00582 | Deoxyhypusine synthase | 1 |
| 34473510 | 10.1021/acs.jmedchem.1c00582 | B16 | 1 |
| 34473510 | 10.1021/acs.jmedchem.1c00582 | A-375 | 1 |
| 34473510 | 10.1021/acs.jmedchem.1c00582 | SK-MEL-28 | 1 |
Data from ChEMBL 36 via Core Engine