Compound Detail
CHEMBL348359
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COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OCCc1c(O)c3c(c(C)c1OC)COC3=O)C(=O)OC2
Basic Information
| ChEMBL ID | CHEMBL348359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKAKDGWWTAAGQL-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
616.5
MW (Da)
3.22
ALogP
12
HBA
4
HBD
204.6
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.33
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | Ki | 6.33 | 6.33 | 470.0 | 1 |
| Inosine-5'-monophosphate dehydrogenase 1 CHEMBL1822 | Ki | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 470.0 | nM | 6.33 | Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 (IMPD... | 11806722 |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 2300.0 | nM | 5.64 | Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 1 (IMPD... | 11806722 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11806722 | 10.1021/jm0104116 | K562 | 3 |
| 11806722 | 10.1021/jm0104116 | Inosine-5'-monophosphate dehydrogenase 1 | 1 |
| 11806722 | 10.1021/jm0104116 | Inosine-5'-monophosphate dehydrogenase 2 | 1 |
Data from ChEMBL 36 via Core Engine