Compound Detail
CHEMBL3098189
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COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)nc(-c5ccncc5)nc43)[C@H](O)[C@@H]1O)C(=O)OC2
Basic Information
| ChEMBL ID | CHEMBL3098189 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWDABWMZISXJQU-NWJBROMHSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
722.5
MW (Da)
1.39
ALogP
17
HBA
6
HBD
281.0
PSA (Ų)
0.09
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.4
Ki 2 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 1 CHEMBL1822 | Ki | 9.22 | 9.22 | 0.6 | 1 |
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| K562 CHEMBL385 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 0.6 | nM | 9.22 | Inhibition of IMPDH1 (unknown origin) | 24269162 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 14.0 | nM | 7.85 | Inhibition of IMPDH2 (unknown origin) | 24269162 |
| K562 | IC50 | = | 400.0 | nM | 6.4 | Antiproliferative activity against human K562 cells | 24269162 |
| HeLa | IC50 | = | 1000.0 | nM | 6.0 | Antiproliferative activity against human HeLa cells | 24269162 |
| HT-29 | IC50 | = | 2000.0 | nM | 5.7 | Antiproliferative activity against human HT-29 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