Compound Detail
CHEMBL392178
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Basic Information
| ChEMBL ID | CHEMBL392178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPWZUAAQWQREED-JXMROGBWSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
2.54
ALogP
6
HBA
3
HBD
105.1
PSA (Ų)
0.30
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.98
Ki 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 1 CHEMBL1822 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 4.98 | 4.98 | 10400.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.97 | 4.97 | 10800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 400.0 | nM | 6.4 | Inhibition of human IMPDH 1 | 18038969 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 1100.0 | nM | 5.96 | Inhibition of human IMPDH 2 | 18038969 |
| Histone deacetylase | IC50 | = | 10400.0 | nM | 4.98 | Inhibition of HDAC | 18038969 |
| K562 | IC50 | = | 10800.0 | nM | 4.97 | Antiproliferative activity against human K562 cells after 72 hrs by MTS assay | 18038969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18038969 | 10.1021/jm070864w | K562 | 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 |
Data from ChEMBL 36 via Core Engine