Compound Detail
CHEMBL254715
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O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3)C2)(C(=O)NO)CC1
Basic Information
| ChEMBL ID | CHEMBL254715 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFJYAUBLMRWZHB-GGYWPGCISA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
1.32
ALogP
7
HBA
2
HBD
125.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028 | IC50 | 6.58 | 6.515 | 261.0 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.26 | 6.26 | 549.0 | 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 | = | 261.0 | nM | 6.58 | Inhibition of ADAM10 | 18068976 |
| Disintegrin and metalloproteinase domain-containing protein 10 | IC50 | = | 358.0 | nM | 6.45 | Inhibition of HER2 sheddase in human BT474 cells | 18068976 |
| 72 kDa type IV collagenase | IC50 | = | 549.0 | nM | 6.26 | Inhibition of MMP2 | 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 |
Data from ChEMBL 36 via Core Engine