Compound Detail
CHEMBL3617085
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Basic Information
| ChEMBL ID | CHEMBL3617085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJMVKKGOGVHJBN-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
391.8
MW (Da)
3.78
ALogP
5
HBA
2
HBD
86.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Branched-chain-amino-acid aminotransferase, mitochondrial CHEMBL3616354 | IC50 | 7.8 | 7.65 | 15.8 | 2 |
| Branched-chain-amino-acid aminotransferase, cytosolic CHEMBL4679 | IC50 | 7.2 | 7.2 | 63.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 65000.0 | ng.hr.mL-1 | Mus musculus |
| CL | 0.63 | mL.min-1.kg-1 | Mus musculus |
| F | 50.0 | % | Mus musculus |
| T1/2 | 6.8 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Branched-chain-amino-acid aminotransferase, mitochondrial | IC50 | = | 15.85 | nM | 7.8 | Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed... | 26090771 |
| Branched-chain-amino-acid aminotransferase, mitochondrial | IC50 | = | 31.62 | nM | 7.5 | Inhibition of BCATm in differentiated primary human adipocytes assessed as remai... | 26090771 |
| Branched-chain-amino-acid aminotransferase, cytosolic | IC50 | = | 63.1 | nM | 7.2 | Inhibition of BCATc (unknown origin) | 26090771 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26090771 | 10.1021/acs.jmedchem.5b00313 | Mus musculus | 10 |
| 26090771 | 10.1021/acs.jmedchem.5b00313 | Branched-chain-amino-acid aminotransferase, mitochondrial | 2 |
| 26090771 | 10.1021/acs.jmedchem.5b00313 | No relevant target | 2 |
| 26090771 | 10.1021/acs.jmedchem.5b00313 | Branched-chain-amino-acid aminotransferase, cytosolic | 1 |
| 26090771 | 10.1021/acs.jmedchem.5b00313 | Nucleic Acid | 1 |
| 26090771 | 10.1021/acs.jmedchem.5b00313 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine