Compound Detail
CHEMBL254295
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1cc(C2CCN(S(=O)(=O)CC3(C(=O)NO)CCN(C(=O)O[C@H]4CCOC4)CC3)CC2)cc(C)c1C#N
Basic Information
| ChEMBL ID | CHEMBL254295 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REAAGXUAXYMPTM-QFIPXVFZSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
548.7
MW (Da)
2.20
ALogP
8
HBA
2
HBD
149.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028 | IC50 | 7.24 | 7.13 | 57.0 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.9 | 6.9 | 126.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.27 | 6.27 | 535.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 6.12 | 6.12 | 756.0 | 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 | = | 57.0 | nM | 7.24 | Inhibition of ADAM10 | 18068976 |
| Disintegrin and metalloproteinase domain-containing protein 10 | IC50 | = | 96.0 | nM | 7.02 | Inhibition of HER2 sheddase in human BT474 cells | 18068976 |
| 72 kDa type IV collagenase | IC50 | = | 126.0 | nM | 6.9 | Inhibition of MMP2 | 18068976 |
| Matrix metalloproteinase-9 | IC50 | = | 535.0 | nM | 6.27 | Inhibition of MMP9 | 18068976 |
| Stromelysin-1 | IC50 | = | 756.0 | nM | 6.12 | 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