Compound Detail
CHEMBL254510
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Cc1cc(C)cc(C2CCN(S(=O)(=O)CC3(C(=O)NO)CCN(C(=O)O[C@H]4CCOC4)CC3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL254510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANOPQMHOFNTJCB-QFIPXVFZSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
2.33
ALogP
7
HBA
2
HBD
125.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028 | IC50 | 6.54 | 6.31 | 286.0 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.5 | 6.5 | 315.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.02 | 6.02 | 955.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.67 | 5.67 | 2157.0 | 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 | = | 286.0 | nM | 6.54 | Inhibition of ADAM10 | 18068976 |
| 72 kDa type IV collagenase | IC50 | = | 315.0 | nM | 6.5 | Inhibition of MMP2 | 18068976 |
| Disintegrin and metalloproteinase domain-containing protein 10 | IC50 | = | 833.0 | nM | 6.08 | Inhibition of HER2 sheddase in human BT474 cells | 18068976 |
| Matrix metalloproteinase-9 | IC50 | = | 955.0 | nM | 6.02 | Inhibition of MMP9 | 18068976 |
| Stromelysin-1 | IC50 | = | 2157.0 | nM | 5.67 | 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