Compound Detail
CHEMBL442432
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Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC3CCCC3O)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL442432 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRYQAIVHIZIBOQ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
2.14
ALogP
7
HBA
3
HBD
136.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028 | IC50 | 8.21 | 8.005 | 6.2 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.27 | 6.27 | 537.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.3 | 5.3 | 4999.0 | 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 | = | 6.2 | nM | 8.21 | Inhibition of HER2 sheddase in human BT474 cells | 18068976 |
| Disintegrin and metalloproteinase domain-containing protein 10 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of ADAM10 | 18068976 |
| 72 kDa type IV collagenase | IC50 | = | 537.0 | nM | 6.27 | Inhibition of MMP2 | 18068976 |
| Interstitial collagenase | IC50 | = | 4999.0 | nM | 5.3 | Inhibition of MMP1 | 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 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine