Compound Detail
CHEMBL3426035
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Basic Information
| ChEMBL ID | CHEMBL3426035 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQXFWZCVLGUTPB-IYARVYRRSA-N |
2
Targets
3
Activities
2
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
427.6
MW (Da)
4.36
ALogP
7
HBA
1
HBD
65.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.8
Ki 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 CHEMBL4660 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 CHEMBL3425388 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 CHEMBL4660 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.9 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 8910.82 | nM | Mus musculus |
| Cmax | 5847.0 | nM | Mus musculus |
| F | 46.0 | % | Mus musculus |
| T1/2 | 1.3 | hr | Mus musculus |
| T1/2 | 0.46 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 | Ki | = | 0.7 | nM | 9.15 | Inhibition of wild type fully glycosylated human recombinant CD38-catalyzed NAD ... | 25828863 |
| ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE c... | 25828863 |
| ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human CD38 extracellular domain expressed in Pichia pastoris asses... | 25828863 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25828863 | 10.1021/jm502009h | Mus musculus | 9 |
| 25828863 | 10.1021/jm502009h | ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 | 3 |
| 25828863 | 10.1021/jm502009h | No relevant target | 2 |
| 25828863 | 10.1021/jm502009h | MDCK | 1 |
Data from ChEMBL 36 via Core Engine