Compound Detail
CHEMBL5182668
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O=C(NO)C(Cc1ccccc1)NS(=O)(=O)c1ccc(-c2cn(-c3ccc(-c4ccccc4)cc3)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL5182668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTCQKJMDFJEBFM-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
539.6
MW (Da)
4.00
ALogP
7
HBA
3
HBD
126.2
PSA (Ų)
0.19
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Macrophage metalloelastase CHEMBL4393 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Stromelysin-2 CHEMBL4270 | IC50 | 6.74 | 6.74 | 181.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 6.25 | 6.25 | 555.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 1.3 | nM | 8.89 | Inhibition of MMP-2 (unknown origin) catalytic activity using Ac-PLG-[2-mercapto... | 35969157 |
| Macrophage metalloelastase | IC50 | = | 3.8 | nM | 8.42 | Inhibition of MMP-12 (unknown origin) | 35969157 |
| Matrix metalloproteinase-9 | IC50 | = | 5.54 | nM | 8.26 | Inhibition of MMP-9 (unknown origin) catalytic activity using Ac-PLG-[2-mercapto... | 35969157 |
| Stromelysin-1 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of MMP-3 (unknown origin) | 35969157 |
| Stromelysin-2 | IC50 | = | 181.0 | nM | 6.74 | Inhibition of MMP-10 (unknown origin) | 35969157 |
| Matrix metalloproteinase-14 | IC50 | = | 555.7 | nM | 6.25 | Inhibition of MMP-14 (unknown origin) | 35969157 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Interstitial collagenase | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Stromelysin-1 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Matrilysin | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Neutrophil collagenase | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Macrophage metalloelastase | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Collagenase 3 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Matrix metalloproteinase-14 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | 72 kDa type IV collagenase | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Matrix metalloproteinase-9 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Stromelysin-2 | 1 |
Data from ChEMBL 36 via Core Engine