Compound Detail
CHEMBL55799
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CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(CC)c1)NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL55799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXIFQDCSZVPVLT-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
3.05
ALogP
5
HBA
4
HBD
153.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | Ki | 6.05 | 6.05 | 900.0 | 1 |
| Receptor-type tyrosine-protein phosphatase alpha CHEMBL3918 | Ki | 6.05 | 6.05 | 900.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 5.92 | 5.92 | 1200.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 940.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 20.17 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1348.76 | nM | Rattus norvegicus |
| F | 22.6 | % | Rattus norvegicus |
| T1/2 | 1.2 | hr | - |
| Vd | 3.59 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein phosphatase alpha | Ki | = | 900.0 | nM | 6.05 | Inhibitory constant of compound against T cell protein tyrosine phosphatase was ... | 12747781 |
| Tyrosine-protein phosphatase non-receptor type 2 | Ki | = | 900.0 | nM | 6.05 | Inhibitory activity tested against T-cell Protein tyrosine phosphatase 2 (TCPTP) | 12749891 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 1200.0 | nM | 5.92 | Binding affinity for Protein-tyrosine phosphatase 1B | 15214773 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 1200.0 | nM | 5.92 | In vitro inhibition of human protein-tyrosine phosphatase 1B. | 12747781 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 1200.0 | nM | 5.92 | Inhibitory activity tested against Protein-tyrosine phosphatase 1B (PTP1B) | 12749891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12747781 | 10.1021/jm0205696 | Rattus norvegicus | 4 |
| 12747781 | 10.1021/jm0205696 | ADMET | 2 |
| 15214773 | 10.1021/jm040031v | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 12747781 | 10.1021/jm0205696 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 12747781 | 10.1021/jm0205696 | Receptor-type tyrosine-protein phosphatase alpha | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine