Compound Detail
CHEMBL3098180
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COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C(=O)OC2
Basic Information
| ChEMBL ID | CHEMBL3098180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRVOWGQBRXOMMA-CLBWUQBCSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
569.6
MW (Da)
1.23
ALogP
14
HBA
4
HBD
201.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.3
Ki 2 meas. best 6.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | Ki | 6.99 | 6.99 | 102.0 | 1 |
| Inosine-5'-monophosphate dehydrogenase 1 CHEMBL1822 | Ki | 6.79 | 6.79 | 163.0 | 1 |
| K562 CHEMBL385 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 102.0 | nM | 6.99 | Inhibition of IMPDH2 (unknown origin) | 24269162 |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 163.0 | nM | 6.79 | Inhibition of IMPDH1 (unknown origin) | 24269162 |
| K562 | IC50 | = | 500.0 | nM | 6.3 | Antiproliferative activity against human K562 cells | 24269162 |
| DU-145 | IC50 | = | 5800.0 | nM | 5.24 | Antiproliferative activity against human DU145 cells | 24269162 |
| HL-60 | IC50 | = | 9300.0 | nM | 5.03 | Antiproliferative activity against human HL60 cells | 24269162 |
| PC-3 | IC50 | = | 20000.0 | nM | 4.7 | Antiproliferative activity against human PC3 cells | 24269162 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24269162 | 10.1016/j.bmcl.2013.11.005 | Plasma | 1 |
| 24269162 | 10.1016/j.bmcl.2013.11.005 | PC-3 | 1 |
| 24269162 | 10.1016/j.bmcl.2013.11.005 | DU-145 | 1 |
| 24269162 | 10.1016/j.bmcl.2013.11.005 | HL-60 | 1 |
| 24269162 | 10.1016/j.bmcl.2013.11.005 | K562 | 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