Compound Detail
CHEMBL55553
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CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL55553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRMQDRKEWJYGAP-CPRJBALCSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
688.7
MW (Da)
2.84
ALogP
7
HBA
6
HBD
219.5
PSA (Ų)
0.09
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 6.9 | 6.875 | 125.9 | 2 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | Ki | 6.8 | 6.8 | 160.0 | 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 | = | 125.89 | nM | 6.9 | Inhibition of PTP1B | 19385614 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 140.0 | nM | 6.85 | Inhibitory activity tested against Protein-tyrosine phosphatase 1B (PTP1B) | 12749891 |
| Tyrosine-protein phosphatase non-receptor type 2 | Ki | = | 160.0 | nM | 6.8 | Inhibitory activity tested against T-cell Protein tyrosine phosphatase 2 (TCPTP) | 12749891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12749891 | 10.1016/s0960-894x(03)00302-0 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 12749891 | 10.1016/s0960-894x(03)00302-0 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 19385614 | 10.1021/jm801444x | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine