Compound Detail
CHEMBL1230341
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CC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)C(=O)NCCCCCOc1cc2ccccc2cc1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1230341 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URRKGBLRIVECAH-YTTGMZPUSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
719.8
MW (Da)
5.55
ALogP
7
HBA
5
HBD
199.6
PSA (Ų)
0.07
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 7.7 | 7.684 | 19.9 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 19.95 | nM | 7.7 | Inhibition of PTP1B | 19385614 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 19.95 | nM | 7.7 | Inhibition of PTP1B (unknown origin) | - |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 20.0 | nM | 7.7 | Inhibition of PTP1B (unknown origin) | - |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 22.0 | nM | 7.66 | Inhibition of PTP1B (unknown origin) using pNPP as substrate measured every 30 s... | 32539387 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 22.0 | nM | 7.66 | Inhibition of human PTP1B expressed in Escherichia coli BL21 (DE3) assessed as i... | 32871344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32871344 | 10.1016/j.ejmech.2020.112742 | Unchecked | 5 |
| - | 10.1007/s00044-010-9365-7 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 19385614 | 10.1021/jm801444x | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 32539387 | 10.1021/acs.jmedchem.0c00242 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 32871344 | 10.1016/j.ejmech.2020.112742 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine