Compound Detail
CHEMBL399098
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CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3ccc(C)cc3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL399098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEMMSOIQHPOJRA-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
2.60
ALogP
6
HBA
2
HBD
113.0
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 8.06 | 8.06 | 8.8 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 5.86 | 5.86 | 1370.0 | 1 |
| Blood CHEMBL613416 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 8.8 | nM | 8.06 | Inhibition of TACE by FRET assay | 17531482 |
| 72 kDa type IV collagenase | IC50 | = | 760.0 | nM | 6.12 | Inhibition of MMP2 | 17531482 |
| Collagenase 3 | IC50 | = | 1370.0 | nM | 5.86 | Inhibition of MMP13 | 17531482 |
| Blood | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of LPS-stimulated TNFalpha production in human whole blood | 17531482 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17531482 | 10.1016/j.bmcl.2007.05.022 | Unchecked | 2 |
| 17531482 | 10.1016/j.bmcl.2007.05.022 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 17531482 | 10.1016/j.bmcl.2007.05.022 | 72 kDa type IV collagenase | 1 |
| 17531482 | 10.1016/j.bmcl.2007.05.022 | Collagenase 3 | 1 |
| 17531482 | 10.1016/j.bmcl.2007.05.022 | Blood | 1 |
Data from ChEMBL 36 via Core Engine