Compound Detail
CHEMBL3643916
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Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCOCC3)cc2)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL3643916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHOXRRQYROMPSZ-QHCPKHFHSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
1.61
ALogP
8
HBA
3
HBD
130.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 33 CHEMBL6121 | IC50 | 7.62 | 7.52 | 24.0 | 2 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.52 | 5.52 | 3034.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 33 | IC50 | = | 24.0 | nM | 7.62 | Enzymatic Assay: The products are solubilized in DMSO at a concentration of 10 m... | - |
| Disintegrin and metalloproteinase domain-containing protein 33 | IC50 | = | 38.0 | nM | 7.42 | Enzymatic Assay: The products are solubilized in DMSO at a concentration of 10 m... | - |
| Stromelysin-1 | IC50 | = | 3034.0 | nM | 5.52 | Enzymatic Assay: The products are solubilized in DMSO at a concentration of 10 m... | - |
Data from ChEMBL 36 via Core Engine