Compound Detail
CHEMBL5219519
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Basic Information
| ChEMBL ID | CHEMBL5219519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGYFUNHIFMBZCB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
13
PK Parameters
20
Publications
0
Known Names
Molecular Properties
387.1
MW (Da)
2.35
ALogP
3
HBA
2
HBD
83.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Low molecular weight phosphotyrosine protein phosphatase CHEMBL3593153 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Low molecular weight phosphotyrosine protein phosphatase CHEMBL5169132 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Low molecular weight phosphotyrosine protein phosphatase CHEMBL4903 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3406.04 | ng.hr.mL-1 | Mus musculus |
| AUC | 1586.9 | ng.hr.mL-1 | Mus musculus |
| AUC | 8166.76 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 21.8 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2000.0 | nM | Mus musculus |
| Cmax | 2000.0 | nM | Mus musculus |
| Cmax | 3030.0 | nM | Rattus norvegicus |
| F | 43.0 | % | Mus musculus |
| Fu | 0.008 | - | Mus musculus |
| T1/2 | 1.5 | hr | Mus musculus |
| T1/2 | 4.2 | hr | Mus musculus |
| T1/2 | 3.6 | hr | Rattus norvegicus |
| Tmax | 1.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Low molecular weight phosphotyrosine protein phosphatase | IC50 | = | 62.0 | nM | 7.21 | Inhibition of N-terminal His-tagged full length mouse LMW-PTP expressed in Esche... | 36197449 |
| Low molecular weight phosphotyrosine protein phosphatase | IC50 | = | 62.0 | nM | 7.21 | Inhibition of N-terminal His-tagged full length rat LMW-PTP expressed in Escheri... | 36197449 |
| Low molecular weight phosphotyrosine protein phosphatase | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of His-tagged human LMW-PTP expressed in Escherichia coli BL21 using ... | 36197449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36197449 | 10.1021/acs.jmedchem.2c01143 | ADMET | 21 |
| 36197449 | 10.1021/acs.jmedchem.2c01143 | Low molecular weight phosphotyrosine protein phosphatase | 3 |
| 36197449 | 10.1021/acs.jmedchem.2c01143 | Tyrosine-protein phosphatase non-receptor type 12 | 1 |
| 36197449 | 10.1021/acs.jmedchem.2c01143 | Dual specificity protein phosphatase 6 | 1 |
| 36197449 | 10.1021/acs.jmedchem.2c01143 | Receptor-type tyrosine-protein phosphatase mu | 1 |
| 36197449 | 10.1021/acs.jmedchem.2c01143 | Receptor-type tyrosine-protein phosphatase S | 1 |
| 36197449 | 10.1021/acs.jmedchem.2c01143 | Receptor-type tyrosine-protein phosphatase epsilon | 1 |
| 36197449 | 10.1021/acs.jmedchem.2c01143 | Receptor-type tyrosine-protein phosphatase gamma | 1 |
| 36197449 | 10.1021/acs.jmedchem.2c01143 | Receptor-type tyrosine-protein phosphatase beta | 1 |
| 36197449 | 10.1021/acs.jmedchem.2c01143 | Receptor-type tyrosine-protein phosphatase alpha | 1 |
| 36197449 | 10.1021/acs.jmedchem.2c01143 | Receptor-type tyrosine-protein phosphatase F | 1 |
| 36197449 | 10.1021/acs.jmedchem.2c01143 | Receptor-type tyrosine-protein phosphatase C | 1 |
| 36197449 | 10.1021/acs.jmedchem.2c01143 | Tyrosine-protein phosphatase non-receptor type 13 | 1 |
| 36197449 | 10.1021/acs.jmedchem.2c01143 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 36197449 | 10.1021/acs.jmedchem.2c01143 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
| 36197449 | 10.1021/acs.jmedchem.2c01143 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 36197449 | 10.1021/acs.jmedchem.2c01143 | Tyrosine-protein phosphatase non-receptor type 6 | 1 |
| 36197449 | 10.1021/acs.jmedchem.2c01143 | Tyrosine-protein phosphatase non-receptor type 22 | 1 |
| 36197449 | 10.1021/acs.jmedchem.2c01143 | Tyrosine-protein phosphatase non-receptor type 7 | 1 |
| 36197449 | 10.1021/acs.jmedchem.2c01143 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine