Compound Detail
CHEMBL2159725
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Basic Information
| ChEMBL ID | CHEMBL2159725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PULMLSTYRFUGHF-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
4.34
ALogP
8
HBA
2
HBD
97.0
PSA (Ų)
0.34
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889 | IC50 | 5.21 | 5.08 | 6200.0 | 2 |
| Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 12 CHEMBL3236 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Receptor-type tyrosine-protein phosphatase C CHEMBL3243 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of LYP expressed in Escherichia coli BL21 using ARLIED-NEpYTAREG subs... | 21341673 |
| Tyrosine-protein phosphatase non-receptor type 7 | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of HePTP expressed in Escherichia coli BL21 using pNPP substrate | 21341673 |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 11200.0 | nM | 4.95 | Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate | 21341673 |
| Tyrosine-protein phosphatase non-receptor type 12 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of PTP-PEST expressed in Escherichia coli BL21 using pNPP substrate | 21341673 |
| Receptor-type tyrosine-protein phosphatase C | IC50 | = | 90000.0 | nM | 4.05 | Inhibition of CD45 | 21341673 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21341673 | 10.1021/jm101202j | Tyrosine-protein phosphatase non-receptor type 22 | 3 |
| 21341673 | 10.1021/jm101202j | Tyrosine-protein phosphatase non-receptor type 12 | 1 |
| 21341673 | 10.1021/jm101202j | Tyrosine-protein phosphatase non-receptor type 7 | 1 |
| 21341673 | 10.1021/jm101202j | Low molecular weight phosphotyrosine protein phosphatase | 1 |
| 21341673 | 10.1021/jm101202j | Receptor-type tyrosine-protein phosphatase C | 1 |
Data from ChEMBL 36 via Core Engine