Compound Detail
CHEMBL5220804
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O=C1NC(=S)NC(=O)C1=Cc1cc(-c2cc(Cl)c(O)c(Cl)c2)ccc1OCc1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL5220804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVBNRWITESBSFO-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
533.8
MW (Da)
5.51
ALogP
5
HBA
3
HBD
87.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.93
Ki 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphotyrosine-protein phosphatase PTPB CHEMBL4540 | Ki | 6.0 | 6.0 | 1010.0 | 1 |
| Phosphotyrosine-protein phosphatase PTPB CHEMBL4540 | IC50 | 5.93 | 5.93 | 1180.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.29 | 5.29 | 5160.0 | 1 |
| Low molecular weight protein-tyrosine phosphatase A CHEMBL4542 | IC50 | 5.05 | 5.05 | 8970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphotyrosine-protein phosphatase PTPB | Ki | = | 1010.0 | nM | 6.0 | Non-competitive inhibition of recombinant Mycobacterium tuberculosis H37Rv MptpB... | 36150342 |
| Phosphotyrosine-protein phosphatase PTPB | IC50 | = | 1180.0 | nM | 5.93 | Inhibition of recombinant Mycobacterium tuberculosis H37Rv MptpB using pNPP as s... | 36150342 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 5160.0 | nM | 5.29 | Inhibition of recombinant human PTP1B using pNPP as substrate preincubated for 5... | 36150342 |
| Low molecular weight protein-tyrosine phosphatase A | IC50 | = | 8970.0 | nM | 5.05 | Inhibition of recombinant Mycobacterium tuberculosis H37Rv MptpA using pNPP as s... | 36150342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36150342 | 10.1016/j.bmc.2022.117006 | Phosphotyrosine-protein phosphatase PTPB | 3 |
| 36150342 | 10.1016/j.bmc.2022.117006 | Mycobacterium tuberculosis | 3 |
| 36150342 | 10.1016/j.bmc.2022.117006 | Low molecular weight protein-tyrosine phosphatase A | 2 |
| 36150342 | 10.1016/j.bmc.2022.117006 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 36150342 | 10.1016/j.bmc.2022.117006 | Vero | 1 |
| 36150342 | 10.1016/j.bmc.2022.117006 | J774.A1 | 1 |
Data from ChEMBL 36 via Core Engine