Compound Detail
CHEMBL3892938
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O=C(NCc1cccc(N2CCN(C(=O)Cc3nnn[nH]3)CC2)c1)c1nc2ccccc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL3892938 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBMXXNQSDJPWKT-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
473.5
MW (Da)
0.26
ALogP
8
HBA
3
HBD
152.9
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Stromelysin-2 CHEMBL4270 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 1.5 | nM | 8.82 | Inhibition of recombinant human AMPA-activated MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2... | 27825552 |
| Neutrophil collagenase | IC50 | = | 32.0 | nM | 7.5 | Inhibition of recombinant human AMPA-activated MMP8 using Cy3-PLGLK(Cy5Q)AR-NH2 ... | 27825552 |
| 72 kDa type IV collagenase | IC50 | = | 160.0 | nM | 6.8 | Inhibition of recombinant human AMPA-activated MMP2 using Cy3-PLGLK(Cy5Q)AR-NH2 ... | 27825552 |
| Stromelysin-2 | IC50 | = | 640.0 | nM | 6.19 | Inhibition of recombinant human AMPA-activated MMP10 using Cy3-PLGLK(Cy5Q)AR-NH2... | 27825552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Stromelysin-2 | 1 |
Data from ChEMBL 36 via Core Engine