Compound Detail
CHEMBL1765347
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CCCCCNC(=O)[C@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(OC)cc1
Basic Information
| ChEMBL ID | CHEMBL1765347 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTDNFGWSHQCKPC-CHQNGUEUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
662.8
MW (Da)
2.89
ALogP
7
HBA
4
HBD
159.8
PSA (Ų)
0.17
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 7.4 | 5.9 | 40.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of PTP1B | 21420867 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 39994.47 | nM | 4.4 | Inhibition of Homo sapiens (human) PTP1B expressed in Escherichia coli using PNP... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21420867 | 10.1016/j.bmc.2011.02.047 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| - | 10.1007/s00044-012-0349-7 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine