Compound Detail
CHEMBL3965628
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O=C(NCc1cccc(OCCCOc2nc[nH]n2)c1)c1nc2scc(-c3cccc(Cl)c3)c2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL3965628 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLSPLBHGNYWPLX-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
537.0
MW (Da)
4.20
ALogP
8
HBA
3
HBD
134.9
PSA (Ų)
0.23
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 10.11 | 10.11 | 0.1 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
| Stromelysin-2 CHEMBL4270 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 49.0 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 0.078 | nM | 10.11 | Inhibition of recombinant human AMPA-activated MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2... | 27825552 |
| Collagenase 3 | IC50 | = | 0.078 | nM | 10.11 | Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH... | 27966948 |
| 72 kDa type IV collagenase | IC50 | = | 510.0 | nM | 6.29 | Inhibition of recombinant human AMPA-activated MMP2 using Cy3-PLGLK(Cy5Q)AR-NH2 ... | 27825552 |
| Stromelysin-2 | IC50 | = | 820.0 | nM | 6.09 | 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 | 72 kDa type IV collagenase | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | Stromelysin-2 | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | Neutrophil collagenase | 1 |
| 27966948 | 10.1021/acs.jmedchem.6b01007 | Collagenase 3 | 1 |
| 27966948 | 10.1021/acs.jmedchem.6b01007 | Cytochrome P450 3A4 | 1 |
| 27966948 | 10.1021/acs.jmedchem.6b01007 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine