Compound Detail
CHEMBL3769851
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Basic Information
| ChEMBL ID | CHEMBL3769851 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZBWTLMZWRTUAP-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
337.4
MW (Da)
2.80
ALogP
3
HBA
1
HBD
74.7
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.75
Ki 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.1 | 8.1 | 7.9 | 1 |
| Phosphotyrosine-protein phosphatase PTPB CHEMBL4540 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 7.9 | nM | 8.1 | Reversible competitive inhibition of Mycobacterium tuberculosis PTPB expressed i... | 26713110 |
| Unchecked | IC50 | = | 18.0 | nM | 7.75 | Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21... | 26713110 |
| Phosphotyrosine-protein phosphatase PTPB | IC50 | = | 18.0 | nM | 7.75 | Inhibition of recombinant Mycobacterium tuberculosis H37Rv MptpB using pNPP as s... | 36150342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26713110 | 10.1021/acsmedchemlett.5b00373 | Unchecked | 30 |
| 26713110 | 10.1021/acsmedchemlett.5b00373 | Dual specificity protein phosphatase 3 | 1 |
| 36150342 | 10.1016/j.bmc.2022.117006 | Phosphotyrosine-protein phosphatase PTPB | 1 |
| 26713110 | 10.1021/acsmedchemlett.5b00373 | Tyrosine-protein phosphatase non-receptor type 13 | 1 |
| 26713110 | 10.1021/acsmedchemlett.5b00373 | Receptor-type tyrosine-protein phosphatase F | 1 |
| 26713110 | 10.1021/acsmedchemlett.5b00373 | Receptor-type tyrosine-protein phosphatase alpha | 1 |
| 26713110 | 10.1021/acsmedchemlett.5b00373 | Receptor-type tyrosine-protein phosphatase beta | 1 |
| 26713110 | 10.1021/acsmedchemlett.5b00373 | Receptor-type tyrosine-protein phosphatase gamma | 1 |
| 26713110 | 10.1021/acsmedchemlett.5b00373 | Receptor-type tyrosine-protein phosphatase mu | 1 |
| 26713110 | 10.1021/acsmedchemlett.5b00373 | Receptor-type tyrosine-protein phosphatase epsilon | 1 |
| 26713110 | 10.1021/acsmedchemlett.5b00373 | Receptor-type tyrosine-protein phosphatase S | 1 |
| 26713110 | 10.1021/acsmedchemlett.5b00373 | Dual specificity protein phosphatase 10 | 1 |
| 26713110 | 10.1021/acsmedchemlett.5b00373 | Dual specificity protein phosphatase 22 | 1 |
| 26713110 | 10.1021/acsmedchemlett.5b00373 | Dual specificity protein phosphatase CDC14A | 1 |
| 26713110 | 10.1021/acsmedchemlett.5b00373 | Laforin | 1 |
| 26713110 | 10.1021/acsmedchemlett.5b00373 | Low molecular weight phosphotyrosine protein phosphatase | 1 |
| 26713110 | 10.1021/acsmedchemlett.5b00373 | Serine/threonine-protein phosphatase 5 | 1 |
| 26713110 | 10.1021/acsmedchemlett.5b00373 | Receptor-type tyrosine-protein phosphatase C | 1 |
| 26713110 | 10.1021/acsmedchemlett.5b00373 | Mitogen-activated protein kinase 1 and 3 (ERK2 and ERK1) | 1 |
| 26713110 | 10.1021/acsmedchemlett.5b00373 | MAP kinase p38 | 1 |
Data from ChEMBL 36 via Core Engine