Compound Detail
CHEMBL5630820
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O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)N1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O
Basic Information
| ChEMBL ID | CHEMBL5630820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMYLDSPQYXRIMO-RGEXLXHISA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
2.16
ALogP
9
HBA
0
HBD
138.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.13 | 5.13 | 7320.0 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 5.09 | 5.09 | 8030.0 | 1 |
| Alpha amylase CHEMBL6066863 | IC50 | 4.24 | 4.24 | 58170.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.1 | 4.1 | 79070.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 7320.0 | nM | 5.13 | Inhibition of PTP1B (unknown origin) using p-NPP as substrate incubated for 30 m... | 37393789 |
| Dipeptidyl peptidase 4 | IC50 | = | 8030.0 | nM | 5.09 | Inhibition of human DPP4 using Gly-Pro-NA as substrate incubated for 30 mins by ... | 37393789 |
| Alpha amylase | IC50 | = | 58170.0 | nM | 4.24 | Inhibition of alpha-amylase (unknown origin) using starch as substrate preincuba... | 37393789 |
| Unchecked | IC50 | = | 79070.0 | nM | 4.1 | Inhibition of alpha-glucosidase (unknown origin) using P-NPG as substrate preinc... | 37393789 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37393789 | 10.1016/j.ejmech.2023.115591 | Dipeptidyl peptidase 4 | 1 |
| 37393789 | 10.1016/j.ejmech.2023.115591 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 37393789 | 10.1016/j.ejmech.2023.115591 | Alpha amylase | 1 |
| 37393789 | 10.1016/j.ejmech.2023.115591 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine