Compound Detail
CHEMBL499313
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Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL499313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBMUIXAPDBZOLE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
555.6
MW (Da)
4.17
ALogP
8
HBA
2
HBD
135.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 5.96 | 5.96 | 1110.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.57 | 5.57 | 2674.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 1110.0 | nM | 5.96 | inhibition of human recombinant MMP13 catalytic domain | 19464885 |
| 72 kDa type IV collagenase | IC50 | = | 2674.0 | nM | 5.57 | inhibition of human recombinant MMP2 catalytic domain | 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 |
Data from ChEMBL 36 via Core Engine