Compound Detail
CHEMBL4788294
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CCOS(=O)(=O)/C=C/c1ccc(OCC2=CC[C@@H]3C(C(=O)Nc4ccc(Oc5ccc(-c6ccccc6)cc5)cc4)=CO[C@@H](OC)[C@H]23)cc1
Basic Information
| ChEMBL ID | CHEMBL4788294 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULVYQKPUAYJYAI-CYIHDNQOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
679.8
MW (Da)
7.95
ALogP
8
HBA
1
HBD
109.4
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 6.02 | 6.02 | 950.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 5.91 | 5.91 | 1240.0 | 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 | = | 430.0 | nM | 6.37 | Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 ... | 32738350 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 950.0 | nM | 6.02 | Inhibition of recombinant human TCPTP using pNPP as substrate measured after 30 ... | 32738350 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 1240.0 | nM | 5.91 | 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 | Tyrosine-protein phosphatase non-receptor type 1 | 4 |
| 32738350 | 10.1016/j.ejmech.2020.112508 | Unchecked | 2 |
| 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