Compound Detail
CHEMBL64830
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Basic Information
| ChEMBL ID | CHEMBL64830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLOULEOFVQQCTE-UHFFFAOYSA-N |
2
Targets
8
Activities
1
Assay Types
7
PK Parameters
9
Publications
0
Known Names
Molecular Properties
489.5
MW (Da)
4.04
ALogP
9
HBA
1
HBD
106.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | IC50 | 7.92 | 7.83 | 12.0 | 4 |
| CCRF-CEM CHEMBL382 | IC50 | 6.28 | 6.255 | 520.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1158.72 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 587.44 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 71.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1500.0 | nM | Rattus norvegicus |
| F | 25.0 | % | Rattus norvegicus |
| T1/2 | 5.9 | hr | Rattus norvegicus |
| T1/2 | 2.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 2 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human inosine-5'-monophosphate dehydrogenase 2 | 12014950 |
| Inosine-5'-monophosphate dehydrogenase 2 | IC50 | = | 16.0 | nM | 7.8 | Inhibitory concentration against Inosine-5'-monophosphate dehydrogenase 2 was de... | 12392738 |
| Inosine-5'-monophosphate dehydrogenase 2 | IC50 | = | 16.0 | nM | 7.8 | Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMP... | 14505670 |
| Inosine-5'-monophosphate dehydrogenase 2 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of inosine-5'-monophosphate dehydrogenase 2. | 12781195 |
| CCRF-CEM | IC50 | = | 520.0 | nM | 6.28 | Inhibition of CEM (human leukemia) cell proliferation. | 14505670 |
| CCRF-CEM | IC50 | = | 520.0 | nM | 6.28 | Inhibition of CEM cell proliferation. | 12781195 |
| CCRF-CEM | IC50 | = | 590.0 | nM | 6.23 | In vitro secondary T-cell (CEM) proliferation assay | 12014950 |
| CCRF-CEM | IC50 | = | 590.0 | nM | 6.23 | Inhibitory concentration against T-cell proliferation response in a CEM cell lin... | 12392738 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12014950 | 10.1021/jm0105777 | Rattus norvegicus | 8 |
| 12014950 | 10.1021/jm0105777 | Inosine-5'-monophosphate dehydrogenase 2 | 1 |
| 12014950 | 10.1021/jm0105777 | CCRF-CEM | 1 |
| 12392738 | 10.1016/s0960-894x(02)00748-5 | Inosine-5'-monophosphate dehydrogenase 2 | 1 |
| 12392738 | 10.1016/s0960-894x(02)00748-5 | CCRF-CEM | 1 |
| 14505670 | 10.1016/s0960-894x(03)00757-1 | Inosine-5'-monophosphate dehydrogenase 2 | 1 |
| 14505670 | 10.1016/s0960-894x(03)00757-1 | CCRF-CEM | 1 |
| 12781195 | 10.1016/s0960-894x(03)00258-0 | Inosine-5'-monophosphate dehydrogenase 2 | 1 |
| 12781195 | 10.1016/s0960-894x(03)00258-0 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine