Compound Detail
CHEMBL2311206
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COc1c(C)c2c(c(O)c1C/C=C(\C)COP(=O)(O)CP(=O)(O)OC[C@@H]1O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
Basic Information
| ChEMBL ID | CHEMBL2311206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCYWJNDIVYMDSF-XDKQCGSTSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
685.5
MW (Da)
1.27
ALogP
16
HBA
6
HBD
268.1
PSA (Ų)
0.09
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.42
IC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | Ki | 6.42 | 6.42 | 380.0 | 2 |
| Inosine-5'-monophosphate dehydrogenase 1 CHEMBL1822 | Ki | 6.28 | 6.28 | 520.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 100.0 | nM | 7.0 | Concentration of the Antiproliferative compound required for the 50% inhibition ... | 11806722 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 380.0 | nM | 6.42 | Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 (IMPD... | 11806722 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 380.0 | nM | 6.42 | Inhibition of human IMPDH2 | 16884314 |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 520.0 | nM | 6.28 | Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 1 (IMPD... | 11806722 |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 520.0 | nM | 6.28 | Inhibition of human IMPDH1 | 16884314 |
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 |
| 16884314 | 10.1021/jm060479r | Inosine-5'-monophosphate dehydrogenase 1 | 1 |
| 16884314 | 10.1021/jm060479r | Inosine-5'-monophosphate dehydrogenase 2 | 1 |
Data from ChEMBL 36 via Core Engine