Compound Detail
CHEMBL460515
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Basic Information
| ChEMBL ID | CHEMBL460515 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDKOSPFALAXPJO-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
282.4
MW (Da)
4.28
ALogP
4
HBA
1
HBD
36.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.99
IC50 1 meas. best 4.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | EC50 | 5.99 | 5.99 | 1021.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 4.88 | 4.88 | 13300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear factor NF-kappa-B complex | EC50 | = | 1021.0 | nM | 5.99 | PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa... | - |
| Collagenase 3 | IC50 | = | 13300.0 | nM | 4.88 | Inhibition of human recombinant MMP13 expressed in Escherichia coli | 18358729 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18358729 | 10.1016/j.bmc.2008.03.004 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine