Compound Detail
CHEMBL1683744
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COc1c(C)c2c(c(O)c1CCOP(=O)(O)CCP(=O)(O)OC[C@@H]1O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
Basic Information
| ChEMBL ID | CHEMBL1683744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUGPKDDBLFCBDX-BCJZVPSXSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
659.5
MW (Da)
0.37
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 7.08
IC50 1 meas. best 4.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | Ki | 7.08 | 7.08 | 84.0 | 1 |
| Inosine-5'-monophosphate dehydrogenase 1 CHEMBL1822 | Ki | 7.02 | 7.02 | 95.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 84.0 | nM | 7.08 | Inhibition of human IMPDH2 by Spectrophotometer | 21324702 |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 95.0 | nM | 7.02 | Inhibition of human IMPDH1 by Spectrophotometry | 21324702 |
| K562 | IC50 | = | 10500.0 | nM | 4.98 | 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