Compound Detail
CHEMBL5220687
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Basic Information
| ChEMBL ID | CHEMBL5220687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBBLCANYUVKXSP-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5223002 |
| Active Moiety | CHEMBL5223002 |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
273.3
MW (Da)
1.22
ALogP
5
HBA
3
HBD
108.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Low molecular weight phosphotyrosine protein phosphatase CHEMBL4903 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.07 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Low molecular weight phosphotyrosine protein phosphatase | IC50 | = | 56.0 | nM | 7.25 | 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 | 5 |
| 36197449 | 10.1021/acs.jmedchem.2c01143 | Low molecular weight phosphotyrosine protein phosphatase | 1 |
| 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