Compound Detail
CHEMBL1301731
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Basic Information
| ChEMBL ID | CHEMBL1301731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBNOVHJXQSHGRL-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
229.2
MW (Da)
2.39
ALogP
3
HBA
1
HBD
56.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-MEL3 CHEMBL614920 | IC50 | 6.03 | 6.03 | 930.0 | 1 |
| SK-MEL-28 CHEMBL614919 | IC50 | 6.01 | 6.01 | 980.0 | 1 |
| Beta Lactamase CHEMBL1293246 | IC50 | 5.32 | 5.32 | 4768.0 | 1 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 5.08 | 5.08 | 8421.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.56 | 4.56 | 27400.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 4.51 | 4.51 | 30900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-MEL3 | IC50 | = | 930.0 | nM | 6.03 | Anticancer activity against human SK-MEL3 cells assessed as reduction in cell vi... | 37197457 |
| SK-MEL-28 | IC50 | = | 980.0 | nM | 6.01 | Anticancer activity against human SK-MEL-28 cells assessed as reduction in cell ... | 37197457 |
| Beta Lactamase | IC50 | = | 4768.0 | nM | 5.32 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... | - |
| Toll-like receptor 9 | IC50 | = | 8421.0 | nM | 5.08 | PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... | - |
| Unchecked | IC50 | = | 27400.0 | nM | 4.56 | Cytotoxicity against human C3PV cells assessed as reduction in cell viability in... | 37197457 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 30900.0 | nM | 4.51 | Inhibition of His6-tagged Src kinase domain (unknown origin) using AEEEIYGEFEAKK... | 26188907 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29236486 | 10.1021/acs.jnatprod.7b00665 | A549 | 3 |
| 29236486 | 10.1021/acs.jnatprod.7b00665 | Influenza A virus | 2 |
| 37197457 | 10.1021/acsmedchemlett.3c00019 | Unchecked | 2 |
| 21391687 | 10.1021/jm101489w | Myelin basic protein | 1 |
| 26188907 | 10.1016/j.ejmech.2015.07.010 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 37197457 | 10.1021/acsmedchemlett.3c00019 | SK-MEL3 | 1 |
| 37197457 | 10.1021/acsmedchemlett.3c00019 | SK-MEL-28 | 1 |
| 37197457 | 10.1021/acsmedchemlett.3c00019 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine