Compound Detail
CHEMBL5200876
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Basic Information
| ChEMBL ID | CHEMBL5200876 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHZNGTNWTHTKOF-UHFFFAOYSA-N |
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
484.1
MW (Da)
4.68
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.43
EC50 2 meas. best 4.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosylhomocysteinase CHEMBL2664 | IC50 | 5.43 | 5.43 | 3720.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.73 | 4.73 | 18440.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.64 | 4.64 | 22970.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.62 | 4.62 | 24280.0 | 1 |
| Vesicular stomatitis virus CHEMBL613739 | EC50 | 4.41 | 4.41 | 38910.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 4.35 | 4.35 | 44900.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 4.11 | 4.11 | 78420.0 | 1 |
| Respiratory syncytial virus CHEMBL612679 | EC50 | 4.04 | 4.04 | 91080.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosylhomocysteinase | IC50 | = | 3720.0 | nM | 5.43 | Inhibition of SAH hydrolase (unknown origin) | 35809817 |
| A549 | IC50 | = | 18440.0 | nM | 4.73 | Cytotoxicity against human A549 cells assessed as cell growth inhibition | 35809817 |
| MCF7 | IC50 | = | 22970.0 | nM | 4.64 | Cytotoxicity against human MCF7 cells assessed as cell growth inhibition | 35809817 |
| HeLa | IC50 | = | 24280.0 | nM | 4.62 | Cytotoxicity against human HeLa cells assessed as cell growth inhibition | 35809817 |
| Vesicular stomatitis virus | EC50 | = | 38910.0 | nM | 4.41 | Antiviral activity against Vesicular stomatitis virus assessed as viral growth i... | 35809817 |
| MGC-803 | IC50 | = | 44900.0 | nM | 4.35 | Cytotoxicity against human MGC-803 cells assessed as cell growth inhibition | 35809817 |
| L02 | IC50 | = | 78420.0 | nM | 4.11 | Cytotoxicity against human L02 cells assessed as cell growth inhibition | 35809817 |
| Respiratory syncytial virus | EC50 | = | 91080.0 | nM | 4.04 | Antiviral activity against Respiratory syncytial virus assessed as viral growth ... | 35809817 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35809817 | 10.1016/j.bmcl.2022.128880 | Adenosylhomocysteinase | 3 |
| 35809817 | 10.1016/j.bmcl.2022.128880 | ADMET | 2 |
| 35809817 | 10.1016/j.bmcl.2022.128880 | MCF7 | 1 |
| 35809817 | 10.1016/j.bmcl.2022.128880 | A549 | 1 |
| 35809817 | 10.1016/j.bmcl.2022.128880 | HeLa | 1 |
| 35809817 | 10.1016/j.bmcl.2022.128880 | MGC-803 | 1 |
| 35809817 | 10.1016/j.bmcl.2022.128880 | L02 | 1 |
| 35809817 | 10.1016/j.bmcl.2022.128880 | Vero | 1 |
| 35809817 | 10.1016/j.bmcl.2022.128880 | Vesicular stomatitis virus | 1 |
| 35809817 | 10.1016/j.bmcl.2022.128880 | Respiratory syncytial virus | 1 |
Data from ChEMBL 36 via Core Engine