Compound Detail
CHEMBL3133267
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CCN(CC)Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1C(=O)NO
Basic Information
| ChEMBL ID | CHEMBL3133267 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYHOTCHBABTOMI-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
4.36
ALogP
6
HBA
2
HBD
99.2
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage metalloelastase CHEMBL4393 | Ki | 8.45 | 7.985 | 3.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage metalloelastase | Ki | = | 3.53 | nM | 8.45 | Time dependent inhibition of human recombinant MMP12 by SPR assay | - |
| Macrophage metalloelastase | Ki | = | 30.0 | nM | 7.52 | Inhibition of human recombinant MMP12 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20268A | Macrophage metalloelastase | 2 |
Data from ChEMBL 36 via Core Engine