Compound Detail
CHEMBL4210459
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Cc1cc(COc2ccc(S(=O)(=O)NC3(C(=O)NO)CN(C(=O)C(C)C)C3)cc2)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL4210459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNUAUXSTGWMXRF-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
2.14
ALogP
7
HBA
3
HBD
137.9
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 8.28 | 8.04 | 5.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 5.2 | nM | 8.28 | TR-FRET Assay: Activity of the compounds was investigated using TACE (ADAM17) is... | - |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha p... | 28818461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28818461 | 10.1016/j.bmc.2017.07.054 | TK6 | 2 |
| 28818461 | 10.1016/j.bmc.2017.07.054 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 28818461 | 10.1016/j.bmc.2017.07.054 | No relevant target | 1 |
| 28818461 | 10.1016/j.bmc.2017.07.054 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine