Compound Detail
CHEMBL5624477
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O=C1c2ccccc2C(=O)N1CC(=O)N1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O
Basic Information
| ChEMBL ID | CHEMBL5624477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXOVAAQIXIVLDK-DHDCSXOGSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
437.4
MW (Da)
2.45
ALogP
8
HBA
0
HBD
135.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 5.51 | 5.51 | 3070.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.24 | 5.24 | 5720.0 | 1 |
| Alpha amylase CHEMBL6066863 | IC50 | 4.03 | 4.03 | 94080.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 3070.0 | nM | 5.51 | Inhibition of human DPP4 using Gly-Pro-NA as substrate incubated for 30 mins by ... | 37393789 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 5720.0 | nM | 5.24 | Inhibition of PTP1B (unknown origin) using p-NPP as substrate incubated for 30 m... | 37393789 |
| Alpha amylase | IC50 | = | 94080.0 | nM | 4.03 | Inhibition of alpha-amylase (unknown origin) using starch as substrate preincuba... | 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