Compound Detail
CHEMBL3426440
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Basic Information
| ChEMBL ID | CHEMBL3426440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFXMXQKGINNTOI-JFLMPSFJSA-N |
4
Targets
6
Activities
2
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
2.26
ALogP
6
HBA
2
HBD
109.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.66
Kd 1 meas. best 8.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| No relevant target CHEMBL2362975 | Kd | 8.86 | 8.86 | 1.4 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.66 | 5.2533 | 2200.0 | 3 |
| Jurkat CHEMBL397 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| EL4 CHEMBL614293 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5223.33 | ng.hr.mL-1 | Mus musculus |
| AUC | 1883.33 | ng.hr.mL-1 | Mus musculus |
| F | 36.1 | % | Mus musculus |
| T1/2 | 2.038 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| No relevant target | Kd | = | 1.37 | nM | 8.86 | Metal chelating activity of the compound assessed as zinc complex formation afte... | 25856364 |
| NON-PROTEIN TARGET | IC50 | = | 2200.0 | nM | 5.66 | Cytotoxicity against dog GL1 cells assessed as cell death after 72 hrs by sulfor... | 25856364 |
| Jurkat | IC50 | = | 3400.0 | nM | 5.47 | Cytotoxicity against human Jurkat cells assessed as cell death after 72 hrs by s... | 25856364 |
| EL4 | IC50 | = | 4700.0 | nM | 5.33 | Cytotoxicity against mouse EL4 cells assessed as cell death after 72 hrs by sulf... | 25856364 |
| NON-PROTEIN TARGET | IC50 | = | 8500.0 | nM | 5.07 | Cytotoxicity against dog OSW cells assessed as cell death after 72 hrs by sulfor... | 25856364 |
| NON-PROTEIN TARGET | IC50 | = | 9400.0 | nM | 5.03 | Cytotoxicity against human U937 cells assessed as cell death after 72 hrs by sul... | 25856364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25856364 | 10.1021/acs.jmedchem.5b00413 | Mus musculus | 5 |
| 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 | 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