Compound Detail
CHEMBL5218633
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C/C=C(\C)[C@@H]1C(C)=C[C@@H]2CC(C)=CC[C@H]2[C@@H]1/C=C/C=C(\C)[C@@H](O)[C@@H](C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5218633 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTAFZMYGSWVUJX-QMEBOKCZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
384.6
MW (Da)
5.70
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphotyrosine-protein phosphatase PTPB CHEMBL4540 | IC50 | 5.98 | 5.98 | 1050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphotyrosine-protein phosphatase PTPB | IC50 | = | 1050.0 | nM | 5.98 | Inhibition of recombinant Mycobacterium tuberculosis H37Rv MptpB using pNPP as s... | 36150342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36150342 | 10.1016/j.bmc.2022.117006 | Phosphotyrosine-protein phosphatase PTPB | 1 |
Data from ChEMBL 36 via Core Engine