Compound Detail
CHEMBL453868
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O=C(O)c1cc(/C=C/c2ccc(/C=C/c3cc(C(=O)O)c(O)c(-c4ccco4)c3)cc2)cc(-c2ccco2)c1O
Basic Information
| ChEMBL ID | CHEMBL453868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AORZNOBBYQUISM-WGDLNXRISA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
534.5
MW (Da)
7.36
ALogP
6
HBA
4
HBD
141.3
PSA (Ų)
0.15
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.3 | 5.23 | 5000.0 | 2 |
| Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 5.1 | 5.1 | 8000.0 | 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 | = | 530.0 | nM | 6.28 | Inhibition of PTP1B | 18722777 |
| Unchecked | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of PTP YOP | 18722777 |
| Tyrosine-protein phosphatase non-receptor type 6 | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of PTP SHP1 | 18722777 |
| Unchecked | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of YPTP1 | 18722777 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 8000.0 | nM | 5.1 | 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