Compound Detail
CHEMBL5566601
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Basic Information
| ChEMBL ID | CHEMBL5566601 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXMGKNVONZFJGA-UHFFFAOYSA-M |
| Parent Compound | CHEMBL6069511 |
| Active Moiety | CHEMBL6069511 |
1
Targets
2
Activities
2
Assay Types
10
PK Parameters
7
Publications
0
Known Names
Molecular Properties
286.3
MW (Da)
2.81
ALogP
2
HBA
1
HBD
33.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.75
Ki 1 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein phosphatase 1A CHEMBL2437 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Protein phosphatase 1A CHEMBL2437 | Ki | 6.23 | 6.23 | 590.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 759.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 761.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 206.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 208.0 | ng.hr.mL-1 | Mus musculus |
| CL | 170.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 0.908 | ug.mL-1 | Mus musculus |
| F | 73.7 | % | Mus musculus |
| T1/2 | 0.771 | hr | Mus musculus |
| T1/2 | 0.634 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein phosphatase 1A | IC50 | = | 180.0 | nM | 6.75 | Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 1... | 38958057 |
| Protein phosphatase 1A | Ki | = | 590.0 | nM | 6.23 | Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 1... | 38958057 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38958057 | 10.1021/acs.jmedchem.4c00513 | ADMET | 21 |
| 38958057 | 10.1021/acs.jmedchem.4c00513 | THP-1 | 7 |
| 38958057 | 10.1021/acs.jmedchem.4c00513 | Mycobacterium tuberculosis | 4 |
| 38958057 | 10.1021/acs.jmedchem.4c00513 | Protein phosphatase 1A | 2 |
| 38958057 | 10.1021/acs.jmedchem.4c00513 | Caco-2 | 1 |
| 38958057 | 10.1021/acs.jmedchem.4c00513 | dsDNA | 1 |
| 38958057 | 10.1021/acs.jmedchem.4c00513 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine