Compound Detail
CHEMBL4082885
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COc1cc(-n2c(-c3cccs3)cc(/C=C3\SC(=O)NC3=O)c2-c2cccs2)ccc1-c1ccc(/C=C2\SC(=O)NC2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4082885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBDJFYLWIIYIPJ-VIKGVABRSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
667.8
MW (Da)
8.26
ALogP
10
HBA
2
HBD
106.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutaminase kidney isoform, mitochondrial CHEMBL2146302 | IC50 | 7.46 | 7.37 | 35.0 | 2 |
| Glutaminase liver isoform, mitochondrial CHEMBL4105730 | IC50 | 6.57 | 6.57 | 269.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.97 | 4.97 | 10600.0 | 1 |
| ASPC1 CHEMBL612588 | IC50 | 4.92 | 4.92 | 11900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutaminase kidney isoform, mitochondrial | IC50 | = | 35.0 | nM | 7.46 | Inhibition of recombinant human His-tagged KGA (L123 to L669 residues) expressed... | 28609101 |
| Glutaminase kidney isoform, mitochondrial | IC50 | = | 53.0 | nM | 7.28 | Inhibition of recombinant human MCF7 cells derived His-tagged GAC (L123 to S598 ... | 28609101 |
| Glutaminase liver isoform, mitochondrial | IC50 | = | 269.0 | nM | 6.57 | Inhibition of recombinant human His-tagged GAB (P56 to V602 residues) expressed ... | 28609101 |
| MDA-MB-231 | IC50 | = | 10600.0 | nM | 4.97 | Growth inhibition of human MDA-MB-231 cells after 72 hrs by MTS assay | 28609101 |
| ASPC1 | IC50 | = | 11900.0 | nM | 4.92 | Growth inhibition of human Aspc-1 cells after 72 hrs by MTS assay | 28609101 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28609101 | 10.1021/acs.jmedchem.7b00282 | ASPC1 | 3 |
| 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 |
| 28609101 | 10.1021/acs.jmedchem.7b00282 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine