Compound Detail
CHEMBL503067
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Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C(=O)c4ccncc4)CC3)cc2)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL503067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPWIXTPWMSUQKW-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
560.6
MW (Da)
3.47
ALogP
8
HBA
2
HBD
138.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 6.46 | 6.46 | 349.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.96 | 5.96 | 1093.0 | 1 |
| Blood CHEMBL613416 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay | 19464885 |
| RAW264.7 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of LPS-induced TNFalpha production in mouse RAW264.7 cells preincubat... | 19464885 |
| Collagenase 3 | IC50 | = | 349.0 | nM | 6.46 | inhibition of human recombinant MMP13 catalytic domain | 19464885 |
| 72 kDa type IV collagenase | IC50 | = | 1093.0 | nM | 5.96 | inhibition of human recombinant MMP2 catalytic domain | 19464885 |
| Blood | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of LPS-induced TNFalpha production in human whole blood preincubated ... | 19464885 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19464885 | 10.1016/j.bmcl.2009.05.020 | Unchecked | 2 |
| 19464885 | 10.1016/j.bmcl.2009.05.020 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 19464885 | 10.1016/j.bmcl.2009.05.020 | 72 kDa type IV collagenase | 1 |
| 19464885 | 10.1016/j.bmcl.2009.05.020 | Collagenase 3 | 1 |
| 19464885 | 10.1016/j.bmcl.2009.05.020 | RAW264.7 | 1 |
| 19464885 | 10.1016/j.bmcl.2009.05.020 | Blood | 1 |
| 19464885 | 10.1016/j.bmcl.2009.05.020 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine