Compound Detail
CHEMBL4786441
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O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]2C(COCc3ccccc3)=CC[C@H]12
Basic Information
| ChEMBL ID | CHEMBL4786441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXAXGEQETYDJPA-UUPFACAWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
825.0
MW (Da)
8.81
ALogP
9
HBA
1
HBD
111.1
PSA (Ų)
0.08
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 5.88 | 5.88 | 1320.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 5.48 | 5.48 | 3320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 380.0 | nM | 6.42 | Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 ... | 32738350 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 1320.0 | nM | 5.88 | Inhibition of recombinant human TCPTP using pNPP as substrate measured after 30 ... | 32738350 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 3320.0 | nM | 5.48 | Inhibition of recombinant SHP2 (unknown origin) using pNPP as substrate measured... | 32738350 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32738350 | 10.1016/j.ejmech.2020.112508 | Unchecked | 2 |
| 32738350 | 10.1016/j.ejmech.2020.112508 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 32738350 | 10.1016/j.ejmech.2020.112508 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 32738350 | 10.1016/j.ejmech.2020.112508 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
| 32738350 | 10.1016/j.ejmech.2020.112508 | CHO | 1 |
| 32738350 | 10.1016/j.ejmech.2020.112508 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine