Compound Detail
CHEMBL603479
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CC(C)OC(=O)c1c(-c2ccc(-c3ccc(Cl)cc3)cc2)csc1NC(=O)C1C2C=CC(C2)C1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL603479 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OATVBPXSEYWMNJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
536.0
MW (Da)
6.76
ALogP
5
HBA
2
HBD
92.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
| Receptor-type tyrosine-protein phosphatase C CHEMBL3243 | IC50 | 4.49 | 4.49 | 32600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 6600.0 | nM | 5.18 | Inhibition of TCPTP expressed in Escherichia coli BL21 (DE3) after 10 mins by sp... | 20153651 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) after 10 mins by sp... | 20153651 |
| Receptor-type tyrosine-protein phosphatase C | IC50 | = | 32600.0 | nM | 4.49 | Inhibition of CD45 expressed in Escherichia coli BL21 (DE3) after 10 mins by spe... | 20153651 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20153651 | 10.1016/j.bmc.2010.01.055 | Tyrosine-protein phosphatase non-receptor type 1 | 3 |
| 20153651 | 10.1016/j.bmc.2010.01.055 | Unchecked | 3 |
| 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 |
| 20153651 | 10.1016/j.bmc.2010.01.055 | Receptor-type tyrosine-protein phosphatase C | 1 |
| 20153651 | 10.1016/j.bmc.2010.01.055 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine