Compound Detail
CHEMBL419315
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
O=C(NC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL419315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWEAPFWTHDDCFJ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
4.08
ALogP
6
HBA
3
HBD
121.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 6.79 | 6.79 | 161.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.74 | 6.74 | 184.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 161.0 | nM | 6.79 | Inhibitory activity against human Matrix metalloprotease-13 | 11591510 |
| 72 kDa type IV collagenase | IC50 | = | 184.0 | nM | 6.74 | Inhibitory activity against human Matrix metalloprotease-2 | 11591510 |
| 72 kDa type IV collagenase | IC50 | = | 184.0 | nM | 6.74 | Inhibition of human recombinant MMP2 by colorimetric analysis | 27452283 |
| 72 kDa type IV collagenase | IC50 | = | 184.08 | nM | 6.74 | Inhibition of human recombinant MMP2 by colorimetric analysis | 27452283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27452283 | 10.1016/j.bmc.2016.07.023 | 72 kDa type IV collagenase | 2 |
| 11591510 | 10.1016/s0960-894x(01)00557-1 | Collagenase 3 | 1 |
| 11591510 | 10.1016/s0960-894x(01)00557-1 | 72 kDa type IV collagenase | 1 |
| 11591510 | 10.1016/s0960-894x(01)00557-1 | Interstitial collagenase | 1 |
| 11591510 | 10.1016/s0960-894x(01)00557-1 | Matrix metalloproteinase (1 and 13) | 1 |
Data from ChEMBL 36 via Core Engine