Compound Detail
CHEMBL184444
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Basic Information
| ChEMBL ID | CHEMBL184444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQSRCEFDWMQCCV-GQCTYLIASA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
425.4
MW (Da)
3.12
ALogP
8
HBA
3
HBD
139.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.04
IC50 2 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 9.04 | 9.04 | 0.9 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL3336 | Ki | 6.04 | 6.04 | 920.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 6.04 | 6.04 | 920.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 4.72 | 4.72 | 19200.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | Ki | 4.72 | 4.72 | 19200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 0.92 | nM | 9.04 | Inhibition of PTP1B (unknown origin) assessed as inhibition constant | 32871344 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 920.0 | nM | 6.04 | Inhibition of PTP1B (unknown origin) | 27353889 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 920.0 | nM | 6.04 | Binding affinity for mouse protein-tyrosine phosphatase 1B (PTP1B) expressed in ... | 15482920 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 19200.0 | nM | 4.72 | Inhibition of TCPTP (unknown origin) | 27353889 |
| Tyrosine-protein phosphatase non-receptor type 2 | Ki | = | 19200.0 | nM | 4.72 | Binding affinity for T-cell Protein tyrosine phosphatase (TCPTP) | 15482920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15482920 | 10.1016/j.bmcl.2004.08.063 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 15482920 | 10.1016/j.bmcl.2004.08.063 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 27353889 | 10.1016/j.bmc.2016.06.035 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 27353889 | 10.1016/j.bmc.2016.06.035 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 27353889 | 10.1016/j.bmc.2016.06.035 | Unchecked | 1 |
| 32871344 | 10.1016/j.ejmech.2020.112742 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 32871344 | 10.1016/j.ejmech.2020.112742 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine