Compound Detail
CHEMBL3706920
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Basic Information
| ChEMBL ID | CHEMBL3706920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIFGIRDZFXPUKP-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
468.5
MW (Da)
5.27
ALogP
4
HBA
4
HBD
115.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.82
Ki 3 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 5.2 | 5.2 | 6300.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | Ki | 4.6 | 4.6 | 25000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166 | IC50 | 4.5 | 4.5 | 32000.0 | 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 | = | 6300.0 | nM | 5.2 | Inhibition of PTP1B after 10 mins | 17368023 |
| Tyrosine-protein phosphatase non-receptor type 6 | Ki | = | 14000.0 | nM | 4.85 | Inhibition of SHP-1 catalytic domain | 17368023 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of PTP1B after 10 mins | 17368023 |
| Tyrosine-protein phosphatase non-receptor type 2 | Ki | = | 25000.0 | nM | 4.6 | Inhibition of TC-PTP | 17368023 |
| Tyrosine-protein phosphatase non-receptor type 6 | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of SHP-1 catalytic domain | 17368023 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17368023 | 10.1016/j.bmcl.2007.02.069 | Unchecked | 2 |
| 17368023 | 10.1016/j.bmcl.2007.02.069 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 17368023 | 10.1016/j.bmcl.2007.02.069 | Tyrosine-protein phosphatase non-receptor type 2 | 2 |
| 17368023 | 10.1016/j.bmcl.2007.02.069 | Tyrosine-protein phosphatase non-receptor type 6 | 2 |
| 17368023 | 10.1016/j.bmcl.2007.02.069 | Tyrosine-protein phosphatase 1 | 1 |
Data from ChEMBL 36 via Core Engine