Compound Detail
CHEMBL4102106
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Cc1cc(COc2ccc(S(=O)(=O)N3CCN(C(=O)C(C)(C)C)C(C(=O)NO)C3)cc2)c2c(n1)CCCC2
Basic Information
| ChEMBL ID | CHEMBL4102106 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPKONFJMLMUKJB-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
13
Publications
0
Known Names
Molecular Properties
544.7
MW (Da)
2.60
ALogP
7
HBA
2
HBD
129.1
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 7.92 | 6.905 | 12.0 | 2 |
| Macrophage metalloelastase CHEMBL4393 | IC50 | 6.03 | 6.03 | 930.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.03 | - | Homo sapiens |
| T1/2 | 24.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-... | 28274635 |
| Macrophage metalloelastase | IC50 | = | 930.0 | nM | 6.03 | Inhibition of MMP12 (unknown origin) | 28274635 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of TACE in NHEK assessed as reduction in LPS/TPA-stimulated TNFalpha ... | 28274635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28274635 | 10.1016/j.bmcl.2017.02.035 | Disintegrin and metalloproteinase domain-containing protein 17 | 2 |
| 28274635 | 10.1016/j.bmcl.2017.02.035 | No relevant target | 2 |
| 28274635 | 10.1016/j.bmcl.2017.02.035 | Liver | 1 |
| 28274635 | 10.1016/j.bmcl.2017.02.035 | Interstitial collagenase | 1 |
| 28274635 | 10.1016/j.bmcl.2017.02.035 | Stromelysin-1 | 1 |
| 28274635 | 10.1016/j.bmcl.2017.02.035 | Matrix metalloproteinase-9 | 1 |
| 28274635 | 10.1016/j.bmcl.2017.02.035 | Macrophage metalloelastase | 1 |
| 28274635 | 10.1016/j.bmcl.2017.02.035 | Disintegrin and metalloproteinase domain-containing protein 9 | 1 |
| 28274635 | 10.1016/j.bmcl.2017.02.035 | Disintegrin and metalloproteinase domain-containing protein 10 | 1 |
| 28274635 | 10.1016/j.bmcl.2017.02.035 | Plasma | 1 |
| 28274635 | 10.1016/j.bmcl.2017.02.035 | ADMET | 1 |
| 28274635 | 10.1016/j.bmcl.2017.02.035 | Keratinocyte | 1 |
| 28274635 | 10.1016/j.bmcl.2017.02.035 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine