Compound Detail
CHEMBL3669907
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Cn1cc(CC(=O)Nc2nnc(CCSCCc3nnc(NC(=O)Cc4cn(C)c5ccccc45)s3)s2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL3669907 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWIYUJLNGYATKZ-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
630.8
MW (Da)
5.25
ALogP
11
HBA
2
HBD
119.6
PSA (Ų)
0.18
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutaminase kidney isoform, mitochondrial CHEMBL2146302 | IC50 | 6.55 | 6.3233 | 280.0 | 3 |
| HCT-116 CHEMBL394 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| CAKI-1 CHEMBL614067 | IC50 | 5.41 | 5.41 | 3920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutaminase kidney isoform, mitochondrial | IC50 | = | 280.0 | nM | 6.55 | Inhibition of human KGA preincubated for 15 to 30 mins followed by substrate add... | 30543285 |
| Glutaminase kidney isoform, mitochondrial | IC50 | = | 610.0 | nM | 6.21 | Enzyme Assay: Compounds were assessed for their ability to inhibit the enzymatic... | - |
| Glutaminase kidney isoform, mitochondrial | IC50 | = | 610.0 | nM | 6.21 | Recombinant Enzyme Assay: No preinc (Column 4). | - |
| HCT-116 | IC50 | = | 2200.0 | nM | 5.66 | Antiproliferative activity against human HCT116 cells after 5 days by EZMTT reag... | 30543285 |
| A549 | IC50 | = | 2900.0 | nM | 5.54 | Antiproliferative activity against human A549 cells after 5 days by EZMTT reagen... | 30543285 |
| CAKI-1 | IC50 | = | 3920.0 | nM | 5.41 | Antiproliferative activity against human Caki1 cells after 5 days by EZMTT reage... | 30543285 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30543285 | 10.1021/acs.jmedchem.8b01198 | A549 | 2 |
| 30543285 | 10.1021/acs.jmedchem.8b01198 | H22 | 2 |
| 30543285 | 10.1021/acs.jmedchem.8b01198 | CAKI-1 | 2 |
| 30543285 | 10.1021/acs.jmedchem.8b01198 | HCT-116 | 2 |
| 30543285 | 10.1021/acs.jmedchem.8b01198 | ADMET | 2 |
| 30543285 | 10.1021/acs.jmedchem.8b01198 | Unchecked | 1 |
| 30543285 | 10.1021/acs.jmedchem.8b01198 | Glutaminase kidney isoform, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine