Compound Detail
CHEMBL429090
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Basic Information
| ChEMBL ID | CHEMBL429090 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAYLUWNMUDXEOV-UHFFFAOYSA-N |
5
Targets
5
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
361.4
MW (Da)
3.13
ALogP
6
HBA
3
HBD
113.7
PSA (Ų)
0.34
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.22
Ki 2 meas. best 5.77
EC50 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 6.68 | 6.68 | 210.0 | 1 |
| K562 CHEMBL385 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
| Inosine-5'-monophosphate dehydrogenase 1 CHEMBL1822 | Ki | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 60.0 | nM | 7.22 | Inhibition of HDAC | 18038969 |
| Hepatitis C virus | EC50 | = | 210.0 | nM | 6.68 | Antiviral activity against HCV genotype 1b infected in human Huh7 cells after 3 ... | 25490700 |
| K562 | IC50 | = | 290.0 | nM | 6.54 | Antiproliferative activity against human K562 cells after 72 hrs by MTS assay | 18038969 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 1700.0 | nM | 5.77 | Inhibition of human IMPDH 2 | 18038969 |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 5000.0 | nM | 5.3 | Inhibition of human IMPDH 1 | 18038969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18038969 | 10.1021/jm070864w | K562 | 2 |
| 25490700 | 10.1021/jm501330g | ADMET | 2 |
| 18038969 | 10.1021/jm070864w | Inosine-5'-monophosphate dehydrogenase 1 | 1 |
| 18038969 | 10.1021/jm070864w | Inosine-5'-monophosphate dehydrogenase 2 | 1 |
| 18038969 | 10.1021/jm070864w | Histone deacetylase | 1 |
| 25490700 | 10.1021/jm501330g | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine