Compound Detail
CHEMBL5220114
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5220114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OGEMZMYUTTZMCI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
13
PK Parameters
6
Publications
0
Known Names
Molecular Properties
379.2
MW (Da)
1.11
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Low molecular weight phosphotyrosine protein phosphatase CHEMBL3593153 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Low molecular weight phosphotyrosine protein phosphatase CHEMBL5169132 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Low molecular weight phosphotyrosine protein phosphatase CHEMBL4903 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 735.71 | ng.hr.mL-1 | Mus musculus |
| AUC | 652.28 | ng.hr.mL-1 | Mus musculus |
| AUC | 466.45 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 62.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 483.0 | nM | Mus musculus |
| Cmax | 8090.0 | nM | Mus musculus |
| Cmax | 258.0 | nM | Rattus norvegicus |
| F | 23.0 | % | Mus musculus |
| Fu | 0.243 | - | Mus musculus |
| T1/2 | 0.2 | hr | Mus musculus |
| T1/2 | 4.2 | hr | Mus musculus |
| T1/2 | 6.8 | hr | Rattus norvegicus |
| Tmax | 1.0 | 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 | = | 36.0 | nM | 7.44 | Inhibition of N-terminal His-tagged full length mouse LMW-PTP expressed in Esche... | 36197449 |
| Low molecular weight phosphotyrosine protein phosphatase | IC50 | = | 36.0 | nM | 7.44 | Inhibition of N-terminal His-tagged full length rat LMW-PTP expressed in Escheri... | 36197449 |
| Low molecular weight phosphotyrosine protein phosphatase | IC50 | = | 1500.0 | nM | 5.82 | 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 | No relevant target | 1 |
| 36197449 | 10.1021/acs.jmedchem.2c01143 | Cytochrome P450 2D6 | 1 |
| 36197449 | 10.1021/acs.jmedchem.2c01143 | Cytochrome P450 2C9 | 1 |
| 36197449 | 10.1021/acs.jmedchem.2c01143 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine