Compound Detail
CHEMBL3693921
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O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
Basic Information
| ChEMBL ID | CHEMBL3693921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCKYCDCHIPVEQA-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
511.5
MW (Da)
2.97
ALogP
5
HBA
1
HBD
98.2
PSA (Ų)
0.64
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 4.95 | 4.95 | 11300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 11300.0 | nM | 4.95 | Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination ... | - |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 11300.0 | nM | 4.95 | Phosphotyrosine Phosphatase Activity (DiFMUP) Assay: IC50 values for indoline Sh... | - |
Data from ChEMBL 36 via Core Engine