Compound Detail
CHEMBL3098170
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COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
Basic Information
| ChEMBL ID | CHEMBL3098170 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SAEKQYGXIMVERW-BVRQMGNGSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
497.5
MW (Da)
3.25
ALogP
8
HBA
3
HBD
131.4
PSA (Ų)
0.34
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.33
Ki 2 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | Ki | 6.44 | 6.44 | 364.0 | 1 |
| Inosine-5'-monophosphate dehydrogenase 1 CHEMBL1822 | Ki | 5.74 | 5.74 | 1828.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 364.0 | nM | 6.44 | Inhibition of IMPDH2 (unknown origin) | 24269162 |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 1828.0 | nM | 5.74 | Inhibition of IMPDH1 (unknown origin) | 24269162 |
| HL-60 | IC50 | = | 4700.0 | nM | 5.33 | Antiproliferative activity against human HL60 cells | 24269162 |
| DU-145 | IC50 | = | 6300.0 | nM | 5.2 | Antiproliferative activity against human DU145 cells | 24269162 |
| K562 | IC50 | = | 6800.0 | nM | 5.17 | Antiproliferative activity against human K562 cells | 24269162 |
| PC-3 | IC50 | = | 11000.0 | nM | 4.96 | Antiproliferative activity against human PC3 cells | 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