Compound Detail
CHEMBL64934
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Basic Information
| ChEMBL ID | CHEMBL64934 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQWCUHJIERBOSM-UHFFFAOYSA-N |
1
Targets
5
Activities
2
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
335.3
MW (Da)
3.29
ALogP
3
HBA
2
HBD
94.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 4.62
Kd 2 meas. best 4.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 4.62 | 4.515 | 24000.0 | 2 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Kd | 4.58 | 4.58 | 26000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 30600.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.5 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 5129.43 | nM | Rattus norvegicus |
| F | 16.8 | % | Rattus norvegicus |
| T1/2 | 7.3 | hr | - |
| Vd | 0.29 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 24000.0 | nM | 4.62 | In vitro inhibition of human protein-tyrosine phosphatase 1B. | 12747781 |
| Tyrosine-protein phosphatase non-receptor type 1 | Kd | = | 26000.0 | nM | 4.58 | Dissociation constant for Protein-tyrosine phosphatase 1B | 15214773 |
| Tyrosine-protein phosphatase non-receptor type 1 | Kd | = | 26000.0 | nM | 4.58 | Dissociation constant towards protein-tyrosine phosphatase 1B of human was deter... | 12747781 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 39000.0 | nM | 4.41 | Binding affinity for Protein-tyrosine phosphatase 1B | 15214773 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12747781 | 10.1021/jm0205696 | Rattus norvegicus | 4 |
| 15214773 | 10.1021/jm040031v | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 12747781 | 10.1021/jm0205696 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 12747781 | 10.1021/jm0205696 | ADMET | 2 |
| 19385614 | 10.1021/jm801444x | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine