Compound Detail
CHEMBL4787688
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CCOS(=O)(=O)/C=C/c1ccc(OCC2=CC[C@@H]3C(C(=O)Nc4ccc(Oc5ccccc5)cc4)=CO[C@@H](OCc4ccccc4)[C@H]23)cc1
Basic Information
| ChEMBL ID | CHEMBL4787688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKENNNNJMFZMIE-CYIHDNQOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
679.8
MW (Da)
7.85
ALogP
8
HBA
1
HBD
109.4
PSA (Ų)
0.11
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 6.0 | 6.0 | 990.0 | 1 |
| CHO CHEMBL613853 | IC50 | 4.21 | 4.21 | 62000.0 | 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 | = | 990.0 | nM | 6.0 | Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 ... | 32738350 |
| CHO | IC50 | = | 62000.0 | nM | 4.21 | Cytotoxicity against CHO cells assessed as reduction in cell viability measured ... | 32738350 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32738350 | 10.1016/j.ejmech.2020.112508 | Tyrosine-protein phosphatase non-receptor type 1 | 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