Compound Detail
CHEMBL3909342
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O=C(COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1)NC1c2ccccc2-c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL3909342 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FIBVCIHLZWZCGL-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
547.5
MW (Da)
6.12
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 13 CHEMBL2976 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
| Receptor-type tyrosine-protein phosphatase C CHEMBL3243 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.86 | 4.86 | 13800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 13 | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of recombinant FAP1 (unknown origin) using pNPP as substrate by spect... | 27529021 |
| Receptor-type tyrosine-protein phosphatase C | IC50 | = | 6600.0 | nM | 5.18 | Inhibition of recombinant CD45 (unknown origin) using pNPP as substrate by spect... | 27529021 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 6900.0 | nM | 5.16 | Inhibition of recombinant SHP2 (unknown origin) using pNPP as substrate by spect... | 27529021 |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of recombinant LYP (unknown origin) using pNPP as substrate by spectr... | 27529021 |
| Unchecked | IC50 | = | 9400.0 | nM | 5.03 | Inhibition of recombinant Mycobacterium tuberculosis PTPB using pNPP as substrat... | 27529021 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 13800.0 | nM | 4.86 | Inhibition of recombinant PTP1B (unknown origin) using pNPP as substrate by spec... | 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