Compound Detail
CHEMBL341103
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COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)c(O)c1)NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL341103 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEANZBIJPCAREV-KRWDZBQOSA-N |
1
Targets
7
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
518.5
MW (Da)
1.37
ALogP
9
HBA
5
HBD
180.7
PSA (Ų)
0.18
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 5.05
IC50 1 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 5.05 | 5.05 | 9000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of PTP1B (unknown origin) | 27526040 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 9000.0 | nM | 5.05 | Inhibition of Protein-tyrosine phosphatase 1B | 14592481 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 9000.0 | nM | 5.05 | Inhibition of PTP1B | 20000419 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 9000.0 | nM | 5.05 | Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate ... | 27353889 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14592481 | 10.1016/j.bmcl.2003.08.064 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 14592481 | 10.1016/j.bmcl.2003.08.064 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 14592481 | 10.1016/j.bmcl.2003.08.064 | Caco-2 | 1 |
| 20000419 | 10.1021/jm901090b | Caco-2 | 1 |
| 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 |
| 27353889 | 10.1016/j.bmc.2016.06.035 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 27353889 | 10.1016/j.bmc.2016.06.035 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 27353889 | 10.1016/j.bmc.2016.06.035 | Unchecked | 1 |
| 27526040 | 10.1016/j.ejmech.2016.05.060 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine