Compound Detail
CHEMBL4087025
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Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)cc2)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL4087025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEBRPMPVMMRWQZ-BIAOHPHYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
517.6
MW (Da)
5.11
ALogP
8
HBA
3
HBD
117.5
PSA (Ų)
0.41
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutaminase kidney isoform, mitochondrial CHEMBL2146302 | IC50 | 6.61 | 6.365 | 247.0 | 2 |
| Glutaminase liver isoform, mitochondrial CHEMBL4105730 | IC50 | 5.24 | 5.24 | 5725.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutaminase kidney isoform, mitochondrial | IC50 | = | 247.0 | nM | 6.61 | Inhibition of recombinant human His-tagged KGA (L123 to L669 residues) expressed... | 28609101 |
| Glutaminase kidney isoform, mitochondrial | IC50 | = | 760.0 | nM | 6.12 | Inhibition of recombinant human MCF7 cells derived His-tagged GAC (L123 to S598 ... | 28609101 |
| Glutaminase liver isoform, mitochondrial | IC50 | = | 5725.0 | nM | 5.24 | Inhibition of recombinant human His-tagged GAB (P56 to V602 residues) expressed ... | 28609101 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28609101 | 10.1021/acs.jmedchem.7b00282 | Glutaminase kidney isoform, mitochondrial | 2 |
| 28609101 | 10.1021/acs.jmedchem.7b00282 | Glutaminase liver isoform, mitochondrial | 1 |
| 28609101 | 10.1021/acs.jmedchem.7b00282 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine