Compound Detail
CHEMBL1683754
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COc1c(C)c2c(c(O)c1C/C=C(\C)CNCn1cc(OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)nn1)C(=O)OC2
Basic Information
| ChEMBL ID | CHEMBL1683754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKFKMRKJQZUMMG-OZXAFPNGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
623.6
MW (Da)
0.13
ALogP
17
HBA
5
HBD
227.0
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | Ki | 7.36 | 7.36 | 44.0 | 1 |
| Inosine-5'-monophosphate dehydrogenase 1 CHEMBL1822 | Ki | 7.16 | 7.16 | 70.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 44.0 | nM | 7.36 | Inhibition of human IMPDH2 by Spectrophotometer | 21324702 |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 70.0 | nM | 7.16 | 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