Compound Detail
CHEMBL1630098
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Cc1cc(COc2ccc([C@]3(N)CCN([C@@H](C(=O)NO)C(C)C)C3=O)cc2)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL1630098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VINTZLVANMVXOH-ZEQKJWHPSA-N |
2
Targets
5
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
3.04
ALogP
6
HBA
3
HBD
117.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 10.0 | 8.96 | 0.1 | 2 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.3 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 1.575 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 0.1 | nM | 10.0 | Inhibition of human TACE by fluorescent spectroscopy | 21078557 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human TNF-alpha by fluorescent spectroscopy | 21078557 |
| Stromelysin-1 | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of human MMP3 in cell-free system by fluorescent spectroscopy | 21078557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21078557 | 10.1016/j.bmc.2010.10.006 | Disintegrin and metalloproteinase domain-containing protein 17 | 2 |
| 21078557 | 10.1016/j.bmc.2010.10.006 | Mus musculus | 2 |
| 21078557 | 10.1016/j.bmc.2010.10.006 | Liver microsomes | 2 |
| 21078557 | 10.1016/j.bmc.2010.10.006 | Interstitial collagenase | 1 |
| 21078557 | 10.1016/j.bmc.2010.10.006 | Stromelysin-1 | 1 |
| 21078557 | 10.1016/j.bmc.2010.10.006 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine