Compound Detail
CHEMBL3907007
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CC(=O)N(O)C(CS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3nc4ccccc4c(=O)[nH]3)c2)cc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3907007 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXPTXTBBPCLWPQ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names
Molecular Properties
562.6
MW (Da)
3.56
ALogP
7
HBA
3
HBD
149.5
PSA (Ų)
0.21
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
| Stromelysin-2 CHEMBL4270 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.01667 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 250.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 250.0 | mL.min-1.g-1 | Rattus norvegicus |
| F | 1.0 | % | Rattus norvegicus |
| Vd | 0.001 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of recombinant human AMPA-activated MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2... | 27825552 |
| Stromelysin-2 | IC50 | = | 64.0 | nM | 7.19 | Inhibition of recombinant human AMPA-activated MMP10 using Cy3-PLGLK(Cy5Q)AR-NH2... | 27825552 |
| 72 kDa type IV collagenase | IC50 | = | 65.0 | nM | 7.19 | Inhibition of recombinant human AMPA-activated MMP2 using Cy3-PLGLK(Cy5Q)AR-NH2 ... | 27825552 |
| Neutrophil collagenase | IC50 | = | 110.0 | nM | 6.96 | Inhibition of recombinant human AMPA-activated MMP8 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 | Collagenase 3 | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | No relevant target | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | Stromelysin-2 | 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 | Neutrophil collagenase | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | MMP-2/MMP-13 | 1 |
Data from ChEMBL 36 via Core Engine