Compound Detail
CHEMBL324968
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CC(=O)NC(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)C(=O)NCCCCCOc1cc2ccccc2cc1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL324968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URRKGBLRIVECAH-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
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 4 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 7.66 | 7.66 | 22.0 | 2 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | Ki | 7.31 | 7.31 | 49.0 | 1 |
| Receptor-type tyrosine-protein phosphatase F CHEMBL3521 | Ki | 5.89 | 5.89 | 1300.0 | 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 | = | 22.0 | nM | 7.66 | Binding affinity for Protein-tyrosine phosphatase 1B | 15214773 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 22.0 | nM | 7.66 | Inhibition of PTP1B | 18579388 |
| Tyrosine-protein phosphatase non-receptor type 2 | Ki | = | 49.0 | nM | 7.31 | Inhibition of TCPTP | 18579388 |
| Receptor-type tyrosine-protein phosphatase F | Ki | = | 1300.0 | nM | 5.89 | Inhibition of LAR | 18579388 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15214773 | 10.1021/jm040031v | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 18579388 | 10.1016/j.bmc.2008.06.014 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 18579388 | 10.1016/j.bmc.2008.06.014 | Receptor-type tyrosine-protein phosphatase F | 1 |
| 18579388 | 10.1016/j.bmc.2008.06.014 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine