Compound Detail
CHEMBL3426403
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Basic Information
| ChEMBL ID | CHEMBL3426403 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVADNIWEULZYRQ-MFKUBSTISA-N |
4
Targets
6
Activities
2
Assay Types
6
PK Parameters
10
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
1.04
ALogP
7
HBA
3
HBD
128.3
PSA (Ų)
0.28
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.5
Kd 1 meas. best 8.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| No relevant target CHEMBL2362975 | Kd | 8.56 | 8.56 | 2.7 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.5 | 5.1867 | 3200.0 | 3 |
| Jurkat CHEMBL397 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| EL4 CHEMBL614293 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7433.33 | ng.hr.mL-1 | Mus musculus |
| AUC | 900.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 3500000.0 | nM | Mus musculus |
| F | 12.9 | % | Mus musculus |
| T1/2 | 1.09 | hr | Canis lupus familiaris |
| T1/2 | 0.635 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| No relevant target | Kd | = | 2.72 | nM | 8.56 | Metal chelating activity of the compound assessed as zinc complex formation afte... | 25856364 |
| NON-PROTEIN TARGET | IC50 | = | 3200.0 | nM | 5.5 | Cytotoxicity against dog GL1 cells assessed as cell death after 72 hrs by sulfor... | 25856364 |
| Jurkat | IC50 | = | 4500.0 | nM | 5.35 | Cytotoxicity against human Jurkat cells assessed as cell death after 72 hrs by s... | 25856364 |
| EL4 | IC50 | = | 7900.0 | nM | 5.1 | Cytotoxicity against mouse EL4 cells assessed as cell death after 72 hrs by sulf... | 25856364 |
| NON-PROTEIN TARGET | IC50 | = | 8900.0 | nM | 5.05 | Cytotoxicity against human U937 cells assessed as cell death after 72 hrs by sul... | 25856364 |
| NON-PROTEIN TARGET | IC50 | = | 9800.0 | nM | 5.01 | Cytotoxicity against dog OSW cells assessed as cell death after 72 hrs by sulfor... | 25856364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25856364 | 10.1021/acs.jmedchem.5b00413 | Mus musculus | 6 |
| 25856364 | 10.1021/acs.jmedchem.5b00413 | NON-PROTEIN TARGET | 4 |
| 25856364 | 10.1021/acs.jmedchem.5b00413 | U-937 | 4 |
| 25856364 | 10.1021/acs.jmedchem.5b00413 | Liver microsome | 1 |
| 25856364 | 10.1021/acs.jmedchem.5b00413 | Canis familiaris | 1 |
| 25856364 | 10.1021/acs.jmedchem.5b00413 | No relevant target | 1 |
| 25856364 | 10.1021/acs.jmedchem.5b00413 | Caspase-3/Caspase-7 | 1 |
| 25856364 | 10.1021/acs.jmedchem.5b00413 | Jurkat | 1 |
| 25856364 | 10.1021/acs.jmedchem.5b00413 | EL4 | 1 |
| 25856364 | 10.1021/acs.jmedchem.5b00413 | Serum | 1 |
Data from ChEMBL 36 via Core Engine