Compound Detail
CHEMBL3098166
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COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C(=O)OC2
Basic Information
| ChEMBL ID | CHEMBL3098166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IAIQWZWCTFKJCL-XMBVWNFKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
754.8
MW (Da)
2.01
ALogP
14
HBA
7
HBD
249.1
PSA (Ų)
0.07
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 1 CHEMBL1822 | Ki | 6.79 | 6.79 | 164.0 | 1 |
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | Ki | 6.73 | 6.73 | 188.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 164.0 | nM | 6.79 | Inhibition of IMPDH1 (unknown origin) | 24269162 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 188.0 | nM | 6.73 | Inhibition of IMPDH2 (unknown origin) | 24269162 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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