Compound Detail
CHEMBL598832
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Basic Information
| ChEMBL ID | CHEMBL598832 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTISQHZPQUEIPS-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
586.3
MW (Da)
5.71
ALogP
7
HBA
2
HBD
109.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 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 | 5.31 | 3000.0 | 2 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 4.66 | 4.66 | 21800.0 | 1 |
| Receptor-type tyrosine-protein phosphatase C CHEMBL3243 | IC50 | 4.18 | 4.18 | 66700.0 | 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 expressed in Escherichia coli BL21 (DE3) after 10 mins by sp... | 20153651 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 8000.0 | nM | 5.1 | Allosteric inhibition of PTP1B | 20153651 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 21800.0 | nM | 4.66 | Inhibition of TCPTP expressed in Escherichia coli BL21 (DE3) after 10 mins by sp... | 20153651 |
| Receptor-type tyrosine-protein phosphatase C | IC50 | = | 66700.0 | nM | 4.18 | 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 | 5 |
| 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