Compound Detail
CHEMBL1683640
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CCc1nc(N)c2ncn([C@H]3O[C@@H](COP(=O)(O)C(F)(F)P(=O)(O)OCCc4c(O)c5c(c(C)c4OC)COC5=O)[C@H](O)[C@@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL1683640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEYCUIPMGIINHR-IWMLSVQMSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
709.5
MW (Da)
1.48
ALogP
16
HBA
6
HBD
268.1
PSA (Ų)
0.11
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.3
IC50 1 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 1 CHEMBL1822 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| K562 CHEMBL385 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 5.0 | nM | 8.3 | Inhibition of human IMPDH1 by Spectrophotometry | 21324702 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 24.0 | nM | 7.62 | Inhibition of human IMPDH2 by Spectrophotometer | 21324702 |
| K562 | IC50 | = | 450.0 | nM | 6.35 | Antiproliferative activity against human K562 cells after 72 hrs by MTS assay | 21324702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21324702 | 10.1016/j.bmc.2011.01.042 | Inosine-5'-monophosphate dehydrogenase 1 | 1 |
| 21324702 | 10.1016/j.bmc.2011.01.042 | Inosine-5'-monophosphate dehydrogenase 2 | 1 |
| 21324702 | 10.1016/j.bmc.2011.01.042 | K562 | 1 |
Data from ChEMBL 36 via Core Engine