Compound Detail
CHEMBL443417
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Basic Information
| ChEMBL ID | CHEMBL443417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBKPQEZSHVAZRO-UUILKARUSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
331.4
MW (Da)
3.71
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.64
IC50 2 meas. best 4.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | Ki | 5.64 | 5.505 | 2300.0 | 2 |
| Inosine-5'-monophosphate dehydrogenase 1 CHEMBL1822 | Ki | 4.99 | 4.895 | 10300.0 | 2 |
| K562 CHEMBL385 | IC50 | 4.25 | 4.155 | 56000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 2300.0 | nM | 5.64 | Inhibition of human IMPDH2 | 18809333 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 4300.0 | nM | 5.37 | Inhibition of human IMPDH2 | 18809333 |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 10300.0 | nM | 4.99 | Inhibition of human IMPDH1 | 18809333 |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 16000.0 | nM | 4.8 | Inhibition of human IMPDH1 | 18809333 |
| K562 | IC50 | = | 56000.0 | nM | 4.25 | Antiproliferative activity against human K562 cells after 72 hrs by MTS assay | 18809333 |
| K562 | IC50 | = | 88000.0 | nM | 4.06 | Antiproliferative activity against human K562 cells after 72 hrs by MTS assay | 18809333 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18809333 | 10.1016/j.bmc.2008.08.062 | Inosine-5'-monophosphate dehydrogenase 2 | 2 |
| 18809333 | 10.1016/j.bmc.2008.08.062 | Inosine-5'-monophosphate dehydrogenase 1 | 2 |
| 18809333 | 10.1016/j.bmc.2008.08.062 | K562 | 2 |
| 18809333 | 10.1016/j.bmc.2008.08.062 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine