Compound Detail
CHEMBL1767013
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
C[C@@H]1[C@](C)(c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(nc3cc(F)ccc32)C1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1767013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | COXUXHHGASUMFC-KHIBUBOWSA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
11
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
2.26
ALogP
5
HBA
2
HBD
104.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 35260.19 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 17400.0 | nM | Rattus norvegicus |
| F | 196.0 | % | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 5 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence pla... | 21417219 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21417219 | 10.1021/jm101609j | Rattus norvegicus | 6 |
| 21417219 | 10.1021/jm101609j | A disintegrin and metalloproteinase with thrombospondin motifs 5 | 1 |
| 21417219 | 10.1021/jm101609j | Matrix metalloproteinase-14 | 1 |
| 21417219 | 10.1021/jm101609j | Interstitial collagenase | 1 |
| 21417219 | 10.1021/jm101609j | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 21417219 | 10.1021/jm101609j | Cytochrome P450 3A4 | 1 |
| 21417219 | 10.1021/jm101609j | Cytochrome P450 2C9 | 1 |
| 21417219 | 10.1021/jm101609j | Cytochrome P450 2D6 | 1 |
| 21417219 | 10.1021/jm101609j | Cytochrome P450 1A2 | 1 |
| 21417219 | 10.1021/jm101609j | Cytochrome P450 2A6 | 1 |
| 21417219 | 10.1021/jm101609j | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine