Compound Detail
CHEMBL5286680
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Basic Information
| ChEMBL ID | CHEMBL5286680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDGYUPJHRMHESI-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5315450 |
| Active Moiety | CHEMBL5315450 |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
378.8
MW (Da)
3.73
ALogP
5
HBA
2
HBD
83.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.72 | 4.72 | 19100.0 | 1 |
| Z-138 CHEMBL4483276 | IC50 | 4.35 | 4.35 | 44500.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.27 | 4.27 | 53500.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.16 | 4.16 | 69200.0 | 1 |
| CAPAN-1 CHEMBL614536 | IC50 | 4.16 | 4.16 | 69200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 19100.0 | nM | 4.72 | Antiproliferative activity against human DND41 cells assessed as inhibition of c... | 37252100 |
| Z-138 | IC50 | = | 44500.0 | nM | 4.35 | Antiproliferative activity against human Z138 cells assessed as inhibition of ce... | 37252100 |
| HL-60 | IC50 | = | 53500.0 | nM | 4.27 | Antiproliferative activity against human HL-60 cells assessed as inhibition of c... | 37252100 |
| No relevant target | IC50 | = | 70000.0 | nM | 4.16 | Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... | 37252100 |
| CAPAN-1 | IC50 | = | 69200.0 | nM | 4.16 | Antiproliferative activity against human CAPAN-1 cells assessed as inhibition of... | 37252100 |
| HCT-116 | IC50 | = | 69200.0 | nM | 4.16 | Antiproliferative activity against human HCT-116 cells assessed as inhibition of... | 37252100 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37252100 | 10.1039/d3md00055a | No relevant target | 3 |
| 37252100 | 10.1039/d3md00055a | Unchecked | 2 |
| 37252100 | 10.1039/d3md00055a | Influenza A virus | 2 |
| 37252100 | 10.1039/d3md00055a | Yellow fever virus | 1 |
| 37252100 | 10.1039/d3md00055a | Z-138 | 1 |
| 37252100 | 10.1039/d3md00055a | K562 | 1 |
| 37252100 | 10.1039/d3md00055a | HL-60 | 1 |
| 37252100 | 10.1039/d3md00055a | NCI-H460 | 1 |
| 37252100 | 10.1039/d3md00055a | HCT-116 | 1 |
| 37252100 | 10.1039/d3md00055a | CAPAN-1 | 1 |
| 37252100 | 10.1039/d3md00055a | LN-229 | 1 |
| 37252100 | 10.1039/d3md00055a | Sindbis virus | 1 |
| 37252100 | 10.1039/d3md00055a | Zika virus | 1 |
| 37252100 | 10.1039/d3md00055a | HEL 299 | 1 |
| 37252100 | 10.1039/d3md00055a | Human alphaherpesvirus 1 | 1 |
| 37252100 | 10.1039/d3md00055a | Respiratory syncytial virus | 1 |
| 37252100 | 10.1039/d3md00055a | Influenza B virus | 1 |
| 37252100 | 10.1039/d3md00055a | Human coronavirus OC43 | 1 |
| 37252100 | 10.1039/d3md00055a | Human coronavirus 229E | 1 |
| 37252100 | 10.1039/d3md00055a | MDCK | 1 |
Data from ChEMBL 36 via Core Engine