Compound Detail
CHEMBL253890
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N#Cc1ccc(C2CCN(S(=O)(=O)CC3(C(=O)NO)CCN(C(=O)O[C@H]4CCOC4)CC3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL253890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTZCYRDTCBYYDO-NRFANRHFSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
1.58
ALogP
8
HBA
2
HBD
149.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028 | IC50 | 7.41 | 7.26 | 39.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 9.0 | nM | 8.05 | Inhibition of MMP2 | 18068976 |
| Disintegrin and metalloproteinase domain-containing protein 10 | IC50 | = | 39.0 | nM | 7.41 | Inhibition of ADAM10 | 18068976 |
| Disintegrin and metalloproteinase domain-containing protein 10 | IC50 | = | 77.0 | nM | 7.11 | Inhibition of HER2 sheddase in human BT474 cells | 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