Compound Detail
CHEMBL4094620
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COc1cccc(-c2csc3nc(C(=O)NCc4cccc(OCCOc5nc[nH]n5)c4)[nH]c(=O)c23)c1
Basic Information
| ChEMBL ID | CHEMBL4094620 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIAVJVYRIHXLAO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
3.17
ALogP
9
HBA
3
HBD
144.1
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 10.59 | 10.59 | 0.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 24.0 | 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 | = | 0.026 | nM | 10.59 | Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH... | 27966948 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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