Compound Detail
CHEMBL256097
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Basic Information
| ChEMBL ID | CHEMBL256097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RATSDBSYQJWTGX-MOSHPQCFSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
4.16
ALogP
6
HBA
2
HBD
108.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.72
Kd 1 meas. best 4.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 CHEMBL1795098 | IC50 | 5.37 | 5.37 | 4235.0 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | Kd | 4.98 | 4.98 | 10400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of lymphoid specific tyrosine phosphatase | 18434147 |
| Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 | IC50 | = | 4235.0 | nM | 5.37 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ... | - |
| Keap1/Nrf2 | Kd | = | 10400.0 | nM | 4.98 | Inhibition of Keap1-Nrf2 (unknown origin) interaction assessed as compound's equ... | 24417449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31411465 | 10.1021/acs.jmedchem.9b00723 | Kelch-like ECH-associated protein 1 | 6 |
| 18434147 | 10.1016/j.bmcl.2008.03.079 | Tyrosine-protein phosphatase non-receptor type 22 | 1 |
| 24417449 | 10.1021/jm4017174 | Keap1/Nrf2 | 1 |
| 24417449 | 10.1021/jm4017174 | Kelch-like ECH-associated protein 1 | 1 |
| 31411465 | 10.1021/acs.jmedchem.9b00723 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine