Compound Detail
CHEMBL256098
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Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL256098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYNCKJHZTHKMLM-BKUYFWCQSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
475.5
MW (Da)
4.47
ALogP
6
HBA
2
HBD
108.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.0
Kd 1 meas. best 4.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Dual specificity protein phosphatase 3 CHEMBL2635 | IC50 | 5.72 | 5.605 | 1890.0 | 2 |
| Dual specificity protein phosphatase 6 CHEMBL5511 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 5.04 | 5.04 | 9170.0 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | Kd | 4.32 | 4.32 | 47600.0 | 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 | = | 1000.0 | nM | 6.0 | Inhibition of lymphoid specific tyrosine phosphatase | 18434147 |
| Dual specificity protein phosphatase 3 | IC50 | = | 1890.0 | nM | 5.72 | PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit... | - |
| Dual specificity protein phosphatase 3 | IC50 | = | 3250.0 | nM | 5.49 | PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that... | - |
| Dual specificity protein phosphatase 6 | IC50 | = | 7900.0 | nM | 5.1 | PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Rela... | - |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 9170.0 | nM | 5.04 | PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen... | - |
| Keap1/Nrf2 | Kd | = | 47600.0 | nM | 4.32 | Inhibition of Keap1-Nrf2 (unknown origin) interaction assessed as compound's equ... | 24417449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18434147 | 10.1016/j.bmcl.2008.03.079 | Tyrosine-protein phosphatase non-receptor type 22 | 1 |
| 24417449 | 10.1021/jm4017174 | Keap1/Nrf2 | 1 |
Data from ChEMBL 36 via Core Engine