Compound Detail
CHEMBL65459
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Basic Information
| ChEMBL ID | CHEMBL65459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTLAECLFZXWEMD-UHFFFAOYSA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
313.3
MW (Da)
2.75
ALogP
3
HBA
2
HBD
94.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 4.0
Ki 2 meas. best 4.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 4.03 | 3.78 | 93000.0 | 2 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Kd | 4.0 | 4.0 | 100000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 93000.0 | nM | 4.03 | In vitro inhibition of human protein-tyrosine phosphatase 1B. | 12747781 |
| Tyrosine-protein phosphatase non-receptor type 1 | Kd | = | 100000.0 | nM | 4.0 | Dissociation constant for Protein-tyrosine phosphatase 1B | 15214773 |
| Tyrosine-protein phosphatase non-receptor type 1 | Kd | = | 100000.0 | nM | 4.0 | Dissociation constant towards protein-tyrosine phosphatase 1B of human from 15N-... | 12747781 |
| Tyrosine-protein phosphatase non-receptor type 1 | Kd | = | 100000.0 | nM | 4.0 | Binding affinity to N-terminal GST-fused human PTP1B (1 to 288 residues) express... | 32539387 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 293000.0 | nM | 3.53 | Binding affinity for Protein-tyrosine phosphatase 1B | 15214773 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12747781 | 10.1021/jm0205696 | Tyrosine-protein phosphatase non-receptor type 1 | 3 |
| 15214773 | 10.1021/jm040031v | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 32539387 | 10.1021/acs.jmedchem.0c00242 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine