Compound Detail
CHEMBL4065936
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CCc1cc(-c2ccc(-n3c(C)cc(/C=C4\SC(=O)NC4=O)c3C)cc2OC)ccc1/C=C1\SC(=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4065936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTUVABRLAOWXTO-CPGLPWGESA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
559.7
MW (Da)
5.98
ALogP
8
HBA
2
HBD
106.5
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutaminase kidney isoform, mitochondrial CHEMBL2146302 | IC50 | 7.18 | 6.965 | 66.0 | 2 |
| Glutaminase liver isoform, mitochondrial CHEMBL4105730 | IC50 | 5.92 | 5.92 | 1189.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutaminase kidney isoform, mitochondrial | IC50 | = | 66.0 | nM | 7.18 | Inhibition of recombinant human His-tagged KGA (L123 to L669 residues) expressed... | 28609101 |
| Glutaminase kidney isoform, mitochondrial | IC50 | = | 177.0 | nM | 6.75 | Inhibition of recombinant human MCF7 cells derived His-tagged GAC (L123 to S598 ... | 28609101 |
| Glutaminase liver isoform, mitochondrial | IC50 | = | 1189.0 | nM | 5.92 | 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