Compound Detail
CHEMBL455694
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O=C(O)c1cc(/C=C/c2ccc(/C=C/c3cc(Br)c(O)c(C(=O)O)c3)cc2)cc(Br)c1O
Basic Information
| ChEMBL ID | CHEMBL455694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVUBHLNZUHLJCB-KQQUZDAGSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
560.2
MW (Da)
6.36
ALogP
4
HBA
4
HBD
115.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.0 | 4.945 | 10000.0 | 2 |
| Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 4.43 | 4.43 | 37000.0 | 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 | = | 3000.0 | nM | 5.52 | Inhibition of PTP1B | 18722777 |
| Unchecked | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of PTP YOP | 18722777 |
| Unchecked | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of YPTP1 | 18722777 |
| Tyrosine-protein phosphatase non-receptor type 6 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of PTP SHP1 | 18722777 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 37000.0 | nM | 4.43 | Inhibition of TC-PTP | 18722777 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18722777 | 10.1016/j.bmc.2008.07.090 | Mus musculus | 5 |
| 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