Compound Detail
CHEMBL5441137
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Basic Information
| ChEMBL ID | CHEMBL5441137 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLLRTMHIPPFYSX-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
13
PK Parameters
5
Publications
0
Known Names
Molecular Properties
484.4
MW (Da)
4.97
ALogP
7
HBA
3
HBD
86.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial CHEMBL3991501 | IC50 | 8.0 | 7.41 | 10.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3649.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 16918.0 | ng.hr.mL-1 | Mus musculus |
| CL | 39.8 | mL.min-1.kg-1 | Mus musculus |
| CL | 23.2 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 9481.83 | nM | Mus musculus |
| Cmax | 5677.13 | nM | Mus musculus |
| F | 90.3 | % | Mus musculus |
| MRT | 3.03 | hr | Mus musculus |
| MRT | 4.89 | hr | Mus musculus |
| T1/2 | 3.0 | hr | Homo sapiens |
| T1/2 | 2.285 | hr | Mus musculus |
| T1/2 | 6.56 | hr | Mus musculus |
| T1/2 | 6.4 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 10.0 | nM | 8.0 | Inhibition of IDH2 R140Q mutant (unknown origin) expressed in human TF-1 cells a... | 37706660 |
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 29.0 | nM | 7.54 | Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as su... | 37706660 |
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 204.0 | nM | 6.69 | Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as su... | 37706660 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37706660 | 10.1021/acs.jmedchem.3c00835 | ADMET | 18 |
| 37706660 | 10.1021/acs.jmedchem.3c00835 | TF-1 | 9 |
| 37706660 | 10.1021/acs.jmedchem.3c00835 | Isocitrate dehydrogenase [NADP], mitochondrial | 6 |
| 37706660 | 10.1021/acs.jmedchem.3c00835 | Unchecked | 2 |
| 37706660 | 10.1021/acs.jmedchem.3c00835 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine