Compound Detail
CHEMBL399351
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O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCN(c3ccccc3)CC2)(C(=O)NO)CC1
Basic Information
| ChEMBL ID | CHEMBL399351 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGSJEYLQTZAQRG-IBGZPJMESA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
0.65
ALogP
8
HBA
2
HBD
128.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028 | IC50 | 7.89 | 7.855 | 13.0 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.11 | 7.11 | 78.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.11 | 6.11 | 774.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 6.03 | 6.03 | 925.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 10 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of HER2 sheddase in human BT474 cells | 18068976 |
| 72 kDa type IV collagenase | IC50 | = | 13.0 | nM | 7.89 | Inhibition of MMP2 | 18068976 |
| Disintegrin and metalloproteinase domain-containing protein 10 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of ADAM10 | 18068976 |
| Matrix metalloproteinase-9 | IC50 | = | 78.0 | nM | 7.11 | Inhibition of MMP9 | 18068976 |
| Interstitial collagenase | IC50 | = | 774.0 | nM | 6.11 | Inhibition of MMP1 | 18068976 |
| Stromelysin-1 | IC50 | = | 925.0 | nM | 6.03 | Inhibition of MMP3 | 18068976 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18068976 | 10.1016/j.bmcl.2007.11.086 | Disintegrin and metalloproteinase domain-containing protein 10 | 2 |
| 18068976 | 10.1016/j.bmcl.2007.11.086 | 72 kDa type IV collagenase | 1 |
| 18068976 | 10.1016/j.bmcl.2007.11.086 | Interstitial collagenase | 1 |
| 18068976 | 10.1016/j.bmcl.2007.11.086 | Stromelysin-1 | 1 |
| 18068976 | 10.1016/j.bmcl.2007.11.086 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine