Compound Detail
CHEMBL1683747
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COc1c(C)c2c(c(O)c1CCOP(=O)(O)CCP(=O)(O)OCCc1c(O)c3c(c(C)c1OC)COC3=O)C(=O)OC2
Basic Information
| ChEMBL ID | CHEMBL1683747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBPLNQAANIXLAW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
630.5
MW (Da)
3.26
ALogP
12
HBA
4
HBD
204.6
PSA (Ų)
0.19
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | Ki | 6.11 | 6.11 | 770.0 | 1 |
| Inosine-5'-monophosphate dehydrogenase 1 CHEMBL1822 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 770.0 | nM | 6.11 | Inhibition of human IMPDH2 by Spectrophotometer | 21324702 |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 1100.0 | nM | 5.96 | Inhibition of human IMPDH1 by Spectrophotometry | 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