Compound Detail
CHEMBL3978380
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O=C(NCc1cccc(-c2ccc(CS(=O)(=O)Cc3n[nH]c(=O)[nH]3)cc2)c1)c1nc2ccccc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL3978380 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTZKIGXVCZWIAR-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
5
PK Parameters
16
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
2.05
ALogP
7
HBA
4
HBD
170.5
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 10.15 | 10.15 | 0.1 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Stromelysin-2 CHEMBL4270 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Macrophage metalloelastase CHEMBL4393 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 13.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 5.383 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 1.3 | % | Rattus norvegicus |
| Vd | 0.32 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 0.071 | nM | 10.15 | Inhibition of recombinant human AMPA-activated MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2... | 27825552 |
| Neutrophil collagenase | IC50 | = | 12.0 | nM | 7.92 | Inhibition of recombinant human AMPA-activated MMP8 using Cy3-PLGLK(Cy5Q)AR-NH2 ... | 27825552 |
| 72 kDa type IV collagenase | IC50 | = | 23.0 | nM | 7.64 | Inhibition of recombinant human AMPA-activated MMP2 using Cy3-PLGLK(Cy5Q)AR-NH2 ... | 27825552 |
| Stromelysin-2 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of recombinant human AMPA-activated MMP10 using Cy3-PLGLK(Cy5Q)AR-NH2... | 27825552 |
| Stromelysin-1 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of recombinant human AMPA-activated MMP3 using Cy3-PLGLK(Cy5Q)AR-NH2 ... | 27825552 |
| Macrophage metalloelastase | IC50 | = | 9500.0 | nM | 5.02 | Inhibition of recombinant human AMPA-activated MMP12 using Cy3-PLGLK(Cy5Q)AR-NH2... | 27825552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27825552 | 10.1016/j.bmc.2016.09.009 | Unchecked | 9 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | ADMET | 6 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | No relevant target | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | Collagenase 3 | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | Neutrophil collagenase | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | 72 kDa type IV collagenase | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | Cytochrome P450 3A4 | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | Stromelysin-2 | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | MMP-2/MMP-13 | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | Stromelysin-1 | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | Macrophage metalloelastase | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | Interstitial collagenase | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | Matrilysin | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | Matrix metalloproteinase-9 | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | Matrix metalloproteinase-14 | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
Data from ChEMBL 36 via Core Engine