Compound Detail
CHEMBL3810168
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CO[C@@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cncnn3)C2)s1)c1cccc(OC(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL3810168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIVIOHXOLBNSSV-IUODEOHRSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
496.5
MW (Da)
2.64
ALogP
11
HBA
2
HBD
127.3
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutaminase kidney isoform, mitochondrial CHEMBL2146302 | IC50 | 9.69 | 8.0633 | 0.2 | 3 |
| NCI-H1703 CHEMBL1075522 | IC50 | 9.14 | 9.14 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutaminase kidney isoform, mitochondrial | IC50 | = | 0.206 | nM | 9.69 | Inhibition of GLS1 in human PC3 cells assessed as cellular glutamate depletion l... | 26985303 |
| NCI-H1703 | IC50 | = | 0.729 | nM | 9.14 | Antiproliferative activity against human NCI-H1703 cells assessed as reduction i... | 26985303 |
| Glutaminase kidney isoform, mitochondrial | IC50 | = | 43.36 | nM | 7.36 | Inhibition of 6His-tagged GLS1 (63-669 residues) (unknown origin) expressed in E... | 26985303 |
| Glutaminase kidney isoform, mitochondrial | IC50 | = | 72.9 | nM | 7.14 | GLS Enzyme Potency Assay: A Glutamate Oxidase/AmplexRed coupled assay was used t... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26985303 | 10.1021/acsmedchemlett.6b00016 | Glutaminase kidney isoform, mitochondrial | 2 |
| 26985303 | 10.1021/acsmedchemlett.6b00016 | NCI-H1703 | 1 |
Data from ChEMBL 36 via Core Engine