Compound Detail
CHEMBL590122
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CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL590122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQYFRRLUZSIOTL-DEOSSOPVSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
663.7
MW (Da)
3.21
ALogP
9
HBA
5
HBD
208.9
PSA (Ų)
0.09
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.75
Ki 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 7.75 | 7.75 | 18.0 | 2 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | Ki | 7.19 | 7.19 | 65.0 | 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 | = | 18.0 | nM | 7.75 | Inhibition of PTP1B (unknown origin) using p-NPP as substrate measured every 30 ... | 28395151 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of PTP1B (unknown origin) | 39178726 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 18.0 | nM | 7.75 | Inhibition of PTP1B | 20000419 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 65.0 | nM | 7.19 | Inhibition of PTPN2 (unknown origin) | 39178726 |
| Tyrosine-protein phosphatase non-receptor type 2 | Ki | = | 65.0 | nM | 7.19 | Inhibition of TCPTP | 20000419 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20000419 | 10.1021/jm901090b | Unchecked | 1 |
| 20000419 | 10.1021/jm901090b | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 20000419 | 10.1021/jm901090b | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 28395151 | 10.1016/j.ejmech.2017.04.004 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 28395151 | 10.1016/j.ejmech.2017.04.004 | Unchecked | 1 |
| 39178726 | 10.1016/j.ejmech.2024.116774 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 39178726 | 10.1016/j.ejmech.2024.116774 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine