Compound Detail
CHEMBL5631021
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CS(=O)(=O)n1cc2c(n1)CN(CC(=O)N1C(=O)S/C(=C\c3ccc(OCc4ccccc4)cc3)C1=O)C2
Basic Information
| ChEMBL ID | CHEMBL5631021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADDDIJIWQWCYSH-JJFYIABZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
2.85
ALogP
10
HBA
0
HBD
118.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 6.86 | 6.86 | 139.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.59 | 6.59 | 256.0 | 1 |
| Alpha amylase CHEMBL6066863 | IC50 | 6.4 | 6.4 | 401.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of human DPP4 using Gly-Pro-NA as substrate incubated for 30 mins by ... | 37393789 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 139.0 | nM | 6.86 | Inhibition of PTP1B (unknown origin) using p-NPP as substrate incubated for 30 m... | 37393789 |
| Unchecked | IC50 | = | 256.0 | nM | 6.59 | Inhibition of alpha-glucosidase (unknown origin) using P-NPG as substrate preinc... | 37393789 |
| Alpha amylase | IC50 | = | 401.0 | nM | 6.4 | 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 | Rattus norvegicus | 24 |
| 37393789 | 10.1016/j.ejmech.2023.115591 | ADMET | 2 |
| 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 |
| 37393789 | 10.1016/j.ejmech.2023.115591 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine