Compound Detail
CHEMBL5091313
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Basic Information
| ChEMBL ID | CHEMBL5091313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBTXLCFBIYCONW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
406.7
MW (Da)
4.94
ALogP
5
HBA
1
HBD
70.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Deoxyhypusine synthase CHEMBL4415 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| SK-MEL-28 CHEMBL614919 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
| B16 CHEMBL381 | IC50 | 5.35 | 5.35 | 4440.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2400.78 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5656.25 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 742.77 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 3.659 | hr | Rattus norvegicus |
| Vd | 228.6 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Deoxyhypusine synthase | IC50 | = | 14.0 | nM | 7.85 | Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assa... | 34473510 |
| SK-MEL-28 | IC50 | = | 14.0 | nM | 7.85 | Cytotoxicity against human SK-MEL-28 cells assessed as reduction in cell viabili... | 34473510 |
| A-375 | IC50 | = | 63.0 | nM | 7.2 | Cytotoxicity against human A-375 cells assessed as reduction in cell viability i... | 34473510 |
| B16 | IC50 | = | 4440.0 | nM | 5.35 | 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 | A-375 | 20 |
| 34473510 | 10.1021/acs.jmedchem.1c00582 | SK-MEL-28 | 14 |
| 34473510 | 10.1021/acs.jmedchem.1c00582 | ADMET | 12 |
| 34473510 | 10.1021/acs.jmedchem.1c00582 | Deoxyhypusine synthase | 1 |
| 34473510 | 10.1021/acs.jmedchem.1c00582 | B16 | 1 |
| 34473510 | 10.1021/acs.jmedchem.1c00582 | HaCaT | 1 |
| 34473510 | 10.1021/acs.jmedchem.1c00582 | No relevant target | 1 |
| 34473510 | 10.1021/acs.jmedchem.1c00582 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine