Compound Detail
CHEMBL5559660
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Basic Information
| ChEMBL ID | CHEMBL5559660 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVWLNWLJBZNMAZ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
19
PK Parameters
11
Publications
0
Known Names
Molecular Properties
343.4
MW (Da)
0.13
ALogP
5
HBA
2
HBD
90.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.51
Kd 1 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | Kd | 8.06 | 8.06 | 8.7 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 8.03 | 8.03 | 9.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.67 | 6.67 | 212.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 20904.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 69180.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1938.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1426.0 | ng.hr.mL-1 | Canis lupus familiaris |
| Cmax | 4.747 | ug.mL-1 | Mus musculus |
| Cmax | 17.76 | ug.mL-1 | Mus musculus |
| Cmax | 0.368 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.402 | ug.mL-1 | Canis lupus familiaris |
| F | 140.0 | % | Mus musculus |
| F | 93.0 | % | Mus musculus |
| F | 19.0 | % | Rattus norvegicus |
| F | 19.0 | % | Canis lupus familiaris |
| Fu | 0.804 | - | Homo sapiens |
| Fu | 0.884 | - | Mus musculus |
| Fu | 0.815 | - | Rattus norvegicus |
| T1/2 | 2.37 | hr | Mus musculus |
| T1/2 | 2.1 | hr | Mus musculus |
| T1/2 | 2.37 | hr | Rattus norvegicus |
| T1/2 | 1.31 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 3.09 | nM | 8.51 | Inhibition of human PTP1B | 38604096 |
| Tyrosine-protein phosphatase non-receptor type 2 | Kd | = | 8.7 | nM | 8.06 | Binding affinity to human PTPN2 assessed as dissociation constant measured upto ... | 38604096 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 9.3 | nM | 8.03 | Inhibition of human PTPN2 using DiFMUP as substrate by fluorescence based phosph... | 38604096 |
| Unchecked | IC50 | = | 212.0 | nM | 6.67 | Inhibition of PTPN2 in IFN-gamma induced mouse B16-F10 cells | 38604096 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38604096 | 10.1016/j.ejmech.2024.116390 | ADMET | 31 |
| 38604096 | 10.1016/j.ejmech.2024.116390 | Tyrosine-protein phosphatase non-receptor type 2 | 2 |
| 38604096 | 10.1016/j.ejmech.2024.116390 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 38604096 | 10.1016/j.ejmech.2024.116390 | Cytochrome P450 1A2 | 1 |
| 38604096 | 10.1016/j.ejmech.2024.116390 | Unchecked | 1 |
| 38604096 | 10.1016/j.ejmech.2024.116390 | No relevant target | 1 |
| 38604096 | 10.1016/j.ejmech.2024.116390 | Cytochrome P450 2C9 | 1 |
| 38604096 | 10.1016/j.ejmech.2024.116390 | Cytochrome P450 2C19 | 1 |
| 38604096 | 10.1016/j.ejmech.2024.116390 | Cytochrome P450 2D6 | 1 |
| 38604096 | 10.1016/j.ejmech.2024.116390 | Cytochrome P450 3A4 | 1 |
| 38604096 | 10.1016/j.ejmech.2024.116390 | MC-38 | 1 |
Data from ChEMBL 36 via Core Engine