Compound Detail
CHEMBL410745
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)nc(-c5ccccc5)nc43)[C@H](O)[C@@H]1O)C(=O)OC2
Basic Information
| ChEMBL ID | CHEMBL410745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQFZDJMITHLHES-VUZJQGPZSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
721.5
MW (Da)
1.99
ALogP
16
HBA
6
HBD
268.1
PSA (Ų)
0.09
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.18
IC50 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 1 CHEMBL1822 | Ki | 7.18 | 7.17 | 66.0 | 2 |
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | Ki | 6.97 | 6.965 | 108.0 | 2 |
| K562 CHEMBL385 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.84 | 4.84 | 14300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 66.0 | nM | 7.18 | Inhibition of human IMPDH type 1 | 17958343 |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 70.0 | nM | 7.16 | Inhibition of human IMP dehydrogenase 1 | 18583139 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 108.0 | nM | 6.97 | Inhibition of human IMPDH type 2 | 17958343 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 110.0 | nM | 6.96 | Inhibition of human IMP dehydrogenase 2 | 18583139 |
| K562 | IC50 | = | 1100.0 | nM | 5.96 | Antiproliferative activity against human K562 cells after 72 hrs | 17958343 |
| Unchecked | IC50 | = | 14300.0 | nM | 4.84 | Inhibition of horse liver malate dehydrogenase | 17958343 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17958343 | 10.1021/jm070568j | Unchecked | 3 |
| 17958343 | 10.1021/jm070568j | Inosine-5'-monophosphate dehydrogenase 1 | 1 |
| 17958343 | 10.1021/jm070568j | Inosine-5'-monophosphate dehydrogenase 2 | 1 |
| 17958343 | 10.1021/jm070568j | K562 | 1 |
| 18583139 | 10.1016/j.bmc.2008.06.003 | Inosine-5'-monophosphate dehydrogenase 1 | 1 |
| 18583139 | 10.1016/j.bmc.2008.06.003 | Inosine-5'-monophosphate dehydrogenase 2 | 1 |
| 20491506 | 10.1021/jm100424m | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine