Compound Detail
CHEMBL3968591
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COc1ccc(CNC(=O)COc2ccc3cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc3c2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL3968591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFKVLXGECXVRLD-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
533.4
MW (Da)
4.57
ALogP
6
HBA
3
HBD
97.2
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.74 | 4.74 | 18100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 18100.0 | nM | 4.74 | Inhibition of recombinant Mycobacterium tuberculosis PTPB using pNPP as substrat... | 27529021 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27529021 | 10.1039/C6MD00277C | Unchecked | 1 |
| 27529021 | 10.1039/C6MD00277C | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
| 27529021 | 10.1039/C6MD00277C | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 27529021 | 10.1039/C6MD00277C | Receptor-type tyrosine-protein phosphatase C | 1 |
| 27529021 | 10.1039/C6MD00277C | Tyrosine-protein phosphatase non-receptor type 22 | 1 |
| 27529021 | 10.1039/C6MD00277C | Tyrosine-protein phosphatase non-receptor type 13 | 1 |
Data from ChEMBL 36 via Core Engine