Compound Detail
CHEMBL4284098
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Basic Information
| ChEMBL ID | CHEMBL4284098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVWGSPUFQXBBEU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
372.4
MW (Da)
3.62
ALogP
7
HBA
0
HBD
82.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase CHEMBL4295605 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Inosine-5'-monophosphate dehydrogenase 1 CHEMBL1822 | IC50 | 5.0 | 5.0 | 9900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase | IC50 | = | 480.0 | nM | 6.32 | Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in ... | 30322754 |
| Inosine-5'-monophosphate dehydrogenase 2 | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of recombinant human His-tagged IMPDH2 expressed in Escherichia coli ... | 30322754 |
| Inosine-5'-monophosphate dehydrogenase 1 | IC50 | = | 9900.0 | nM | 5.0 | Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli ... | 30322754 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30322754 | 10.1016/j.bmc.2018.09.004 | Inosine-5'-monophosphate dehydrogenase | 20 |
| 30322754 | 10.1016/j.bmc.2018.09.004 | Inosine-5'-monophosphate dehydrogenase 1 | 1 |
| 30322754 | 10.1016/j.bmc.2018.09.004 | Inosine-5'-monophosphate dehydrogenase 2 | 1 |
| 30322754 | 10.1016/j.bmc.2018.09.004 | Candida albicans | 1 |
| 30322754 | 10.1016/j.bmc.2018.09.004 | Cryptococcus neoformans | 1 |
| 30322754 | 10.1016/j.bmc.2018.09.004 | HEK293 | 1 |
| 30322754 | 10.1016/j.bmc.2018.09.004 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine