Compound Detail
CHEMBL461734
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COc1cc(/C=C/c2cc(Br)c(O)c(C(=O)O)c2)ccc1/C=C/c1cc(Br)c(O)c(C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL461734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCZWNHZDPNIGCS-QGZVWANCSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
590.2
MW (Da)
6.37
ALogP
5
HBA
4
HBD
124.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.92 | 4.8 | 12000.0 | 2 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 4.5 | 4.5 | 32000.0 | 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 | = | 6000.0 | nM | 5.22 | Inhibition of PTP1B | 18722777 |
| Tyrosine-protein phosphatase non-receptor type 6 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of PTP SHP1 | 18722777 |
| Unchecked | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of PTP YOP | 18722777 |
| Unchecked | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of YPTP1 | 18722777 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of TC-PTP | 18722777 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18722777 | 10.1016/j.bmc.2008.07.090 | Unchecked | 3 |
| 18722777 | 10.1016/j.bmc.2008.07.090 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 18722777 | 10.1016/j.bmc.2008.07.090 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 18722777 | 10.1016/j.bmc.2008.07.090 | Tyrosine-protein phosphatase non-receptor type 6 | 1 |
Data from ChEMBL 36 via Core Engine