Compound Detail
CHEMBL599646
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Basic Information
| ChEMBL ID | CHEMBL599646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRVLYMWGVLAWLJ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
6.21
ALogP
5
HBA
2
HBD
92.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Receptor-type tyrosine-protein phosphatase C CHEMBL3243 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
| Receptor-type tyrosine-protein phosphatase F CHEMBL3521 | IC50 | 4.31 | 4.31 | 48600.0 | 1 |
| Serine/threonine-protein phosphatase 2A activator CHEMBL2505 | IC50 | 4.3 | 4.3 | 49700.0 | 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 | = | 3200.0 | nM | 5.5 | Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) after 10 mins by sp... | 20153651 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of TCPTP expressed in Escherichia coli BL21 (DE3) after 10 mins by sp... | 20153651 |
| Receptor-type tyrosine-protein phosphatase C | IC50 | = | 9700.0 | nM | 5.01 | Inhibition of CD45 expressed in Escherichia coli BL21 (DE3) after 10 mins by spe... | 20153651 |
| Receptor-type tyrosine-protein phosphatase F | IC50 | = | 48600.0 | nM | 4.31 | Inhibition of LAR expressed in Escherichia coli BL21 (DE3) after 10 mins by spec... | 20153651 |
| Serine/threonine-protein phosphatase 2A activator | IC50 | = | 49700.0 | nM | 4.3 | 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 | 3 |
| 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