Compound Detail
CHEMBL3098178
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COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)cccc43)[C@H](O)[C@@H]1O)C(=O)OC2
Basic Information
| ChEMBL ID | CHEMBL3098178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOKFCLVTQVNBFT-ZAHKBLQYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
643.5
MW (Da)
1.53
ALogP
14
HBA
6
HBD
242.3
PSA (Ų)
0.10
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.6
Ki 2 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | Ki | 6.78 | 6.78 | 165.0 | 1 |
| Inosine-5'-monophosphate dehydrogenase 1 CHEMBL1822 | Ki | 6.31 | 6.31 | 491.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 165.0 | nM | 6.78 | Inhibition of IMPDH2 (unknown origin) | 24269162 |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 491.0 | nM | 6.31 | Inhibition of IMPDH1 (unknown origin) | 24269162 |
| K562 | IC50 | = | 2500.0 | nM | 5.6 | Antiproliferative activity against human K562 cells | 24269162 |
| HeLa | IC50 | = | 25000.0 | nM | 4.6 | Antiproliferative activity against human HeLa cells | 24269162 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24269162 | 10.1016/j.bmcl.2013.11.005 | HT-29 | 1 |
| 24269162 | 10.1016/j.bmcl.2013.11.005 | HeLa | 1 |
| 24269162 | 10.1016/j.bmcl.2013.11.005 | K562 | 1 |
| 24269162 | 10.1016/j.bmcl.2013.11.005 | Unchecked | 1 |
| 24269162 | 10.1016/j.bmcl.2013.11.005 | Inosine-5'-monophosphate dehydrogenase 2 | 1 |
| 24269162 | 10.1016/j.bmcl.2013.11.005 | Inosine-5'-monophosphate dehydrogenase 1 | 1 |
Data from ChEMBL 36 via Core Engine