Compound Detail
CHEMBL5198463
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O=C(NO)C1(S(=O)(=O)c2ccc(-n3cc(-c4ccc(-c5ccccc5)cc4)nn3)cc2)CCOCC1
Basic Information
| ChEMBL ID | CHEMBL5198463 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMXAXPCBRVZOGA-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
3.43
ALogP
8
HBA
2
HBD
123.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Macrophage metalloelastase CHEMBL4393 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.76 | 7.76 | 17.2 | 1 |
| Stromelysin-2 CHEMBL4270 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.01 | 7.01 | 98.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 0.9 | nM | 9.05 | Inhibition of MMP-13 (unknown origin) | 35969157 |
| 72 kDa type IV collagenase | IC50 | = | 1.4 | nM | 8.85 | Inhibition of MMP-2 (unknown origin) catalytic activity using Ac-PLG-[2-mercapto... | 35969157 |
| Macrophage metalloelastase | IC50 | = | 3.2 | nM | 8.49 | Inhibition of MMP-12 (unknown origin) | 35969157 |
| Stromelysin-1 | IC50 | = | 17.2 | nM | 7.76 | Inhibition of MMP-3 (unknown origin) | 35969157 |
| Stromelysin-2 | IC50 | = | 51.0 | nM | 7.29 | Inhibition of MMP-10 (unknown origin) | 35969157 |
| Matrix metalloproteinase-14 | IC50 | = | 65.0 | nM | 7.19 | Inhibition of MMP-14 (unknown origin) | 35969157 |
| Matrix metalloproteinase-9 | IC50 | = | 98.0 | nM | 7.01 | Inhibition of MMP-9 (unknown origin) catalytic activity using Ac-PLG-[2-mercapto... | 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