Compound Detail
CHEMBL3593986
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Basic Information
| ChEMBL ID | CHEMBL3593986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDKDVLKIBNGOOC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
370.4
MW (Da)
3.95
ALogP
3
HBA
3
HBD
100.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 4.25 | 4.25 | 56000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated ... | 26088338 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 56000.0 | nM | 4.25 | Inhibition of DHODH (unknown origin) using L-DHO, DUQ, DCIP as substrate preincu... | 26088338 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26088338 | 10.1016/j.bmc.2015.05.051 | Poly [ADP-ribose] polymerase 1 | 1 |
| 26088338 | 10.1016/j.bmc.2015.05.051 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine