Compound Detail
CHEMBL117699
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CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL117699 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMUGMCSGKHKDGY-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
649.6
MW (Da)
3.12
ALogP
8
HBA
6
HBD
219.9
PSA (Ų)
0.10
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 7.5 | 7.42 | 31.6 | 3 |
| Receptor-type tyrosine-protein phosphatase alpha CHEMBL3918 | Ki | 7.14 | 7.14 | 73.0 | 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 | = | 31.62 | nM | 7.5 | Inhibition of PTP1B | 19385614 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 42.0 | nM | 7.38 | Binding affinity for Protein-tyrosine phosphatase 1B | 15214773 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 42.0 | nM | 7.38 | Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determi... | 12877578 |
| Receptor-type tyrosine-protein phosphatase alpha | Ki | = | 73.0 | nM | 7.14 | Inhibitory constant against T cell protein tyrosine phosphatase | 12877578 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15214773 | 10.1021/jm040031v | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 12877578 | 10.1021/jm034088d | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 12877578 | 10.1021/jm034088d | Receptor-type tyrosine-protein phosphatase alpha | 1 |
| 19385614 | 10.1021/jm801444x | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine