Compound Detail
CHEMBL602231
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CCOC(=O)c1c(-c2ccc(-c3ccc(F)c(Cl)c3)cc2)csc1NC(=O)c1ccccc1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL602231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPAIZRZTFRDJHV-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
524.0
MW (Da)
7.00
ALogP
5
HBA
2
HBD
92.7
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| Receptor-type tyrosine-protein phosphatase C CHEMBL3243 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| Serine/threonine-protein phosphatase 2A activator CHEMBL2505 | IC50 | 4.64 | 4.64 | 23100.0 | 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 | = | 2100.0 | nM | 5.68 | Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) after 10 mins by sp... | 20153651 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of TCPTP expressed in Escherichia coli BL21 (DE3) after 10 mins by sp... | 20153651 |
| Receptor-type tyrosine-protein phosphatase C | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of CD45 expressed in Escherichia coli BL21 (DE3) after 10 mins by spe... | 20153651 |
| Serine/threonine-protein phosphatase 2A activator | IC50 | = | 23100.0 | nM | 4.64 | Inhibition of PTPalpha expressed in Escherichia coli BL21 (DE3) after 10 mins by... | 20153651 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20153651 | 10.1016/j.bmc.2010.01.055 | Tyrosine-protein phosphatase non-receptor type 1 | 4 |
| 20153651 | 10.1016/j.bmc.2010.01.055 | Unchecked | 3 |
| 20153651 | 10.1016/j.bmc.2010.01.055 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 20153651 | 10.1016/j.bmc.2010.01.055 | Receptor-type tyrosine-protein phosphatase C | 1 |
| 20153651 | 10.1016/j.bmc.2010.01.055 | Serine/threonine-protein phosphatase 2A activator | 1 |
| 20153651 | 10.1016/j.bmc.2010.01.055 | Receptor-type tyrosine-protein phosphatase F | 1 |
Data from ChEMBL 36 via Core Engine