Compound Detail
CHEMBL1946281
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Basic Information
| ChEMBL ID | CHEMBL1946281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVTCVDNKJUAPEM-SOFGYWHQSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
298.8
MW (Da)
5.45
ALogP
2
HBA
0
HBD
17.1
PSA (Ų)
0.46
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.5
Ki 1 meas. best 4.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Low molecular weight protein-tyrosine phosphatase A CHEMBL4542 | Ki | 4.64 | 4.64 | 23000.0 | 1 |
| Low molecular weight protein-tyrosine phosphatase A CHEMBL4542 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
| Phosphotyrosine-protein phosphatase PTPB CHEMBL4540 | IC50 | 4.24 | 4.24 | 57000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Low molecular weight protein-tyrosine phosphatase A | Ki | = | 23000.0 | nM | 4.64 | Competitive inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl p... | 22136336 |
| Low molecular weight protein-tyrosine phosphatase A | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as ... | 22136336 |
| Phosphotyrosine-protein phosphatase PTPB | IC50 | = | 57000.0 | nM | 4.24 | Inhibition of Mycobacterium tuberculosis PTP-B using p-nitrophenyl phosphate as ... | 22136336 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of human PTP1B expressed in Escherichia coli BL21 DE3 using p-nitroph... | 22136336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22136336 | 10.1021/jm2012062 | Low molecular weight protein-tyrosine phosphatase A | 4 |
| 22136336 | 10.1021/jm2012062 | Phosphotyrosine-protein phosphatase PTPB | 2 |
| 22136336 | 10.1021/jm2012062 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 22136336 | 10.1021/jm2012062 | Unchecked | 1 |
| 22136336 | 10.1021/jm2012062 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine