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Compound Detail

CHEMBL3664910

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O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3664910
Phase Preclinical
Structure Type MOL
InChI Key AMZWCCRFPBPFAY-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

492.6
MW (Da)
4.32
ALogP
8
HBA
2
HBD
109.8
PSA (Ų)
0.30
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N6O2S2
MW 492.63
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.21

Activity Summary

IC50 8 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.4 8.4 4.0 1
Glutaminase kidney isoform, mitochondrial
CHEMBL2146302
 IC50 7.29 6.4414 51.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4.0 nM 8.4 Inhibition of GLS in human PC3 cells using glutamine as substrate measured after... 31199640
Glutaminase kidney isoform, mitochondrial IC50 = 51.0 nM 7.29 Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 6... 31199640
Glutaminase kidney isoform, mitochondrial IC50 = 160.0 nM 6.8 Enzyme Assay: Compounds were assessed for their ability to inhibit the enzymatic... -
Glutaminase kidney isoform, mitochondrial IC50 = 160.0 nM 6.8 Inhibition of GAC (unknown origin) assessed as NADH formation using 10 mM glutam... 29969024
Glutaminase kidney isoform, mitochondrial IC50 = 160.0 nM 6.8 Recombinant Enzyme Assay: No preinc (Column 4). -
Glutaminase kidney isoform, mitochondrial IC50 = 1400.0 nM 5.85 Inhibition of GAC (unknown origin) 30522056
Glutaminase kidney isoform, mitochondrial IC50 = 1600.0 nM 5.8 Inhibition of human recombinant GAC (72 to 598 residues) expressed in Escherichi... 30543285
Glutaminase kidney isoform, mitochondrial IC50 = 1800.0 nM 5.75 Inhibition of human kidney type glutaminase (124 to 669 residues) using L-[3H]-g... 27200176

Literature References

PubMed DOI Target Context # Activities
30543285 10.1021/acs.jmedchem.8b01198 Glutaminase kidney isoform, mitochondrial 3
30543285 10.1021/acs.jmedchem.8b01198 A549 2
27200176 10.1021/acsmedchemlett.6b00060 Glutaminase kidney isoform, mitochondrial 1
29969024 10.1021/acs.jmedchem.8b00327 Glutaminase kidney isoform, mitochondrial 1
30522056 10.1016/j.ejmech.2018.11.066 Glutaminase kidney isoform, mitochondrial 1
31199640 10.1021/acs.jmedchem.9b00260 Glutaminase kidney isoform, mitochondrial 1
31199640 10.1021/acs.jmedchem.9b00260 Glutaminase liver isoform, mitochondrial 1
31199640 10.1021/acs.jmedchem.9b00260 Unchecked 1
31199640 10.1021/acs.jmedchem.9b00260 No relevant target 1
30543285 10.1021/acs.jmedchem.8b01198 Unchecked 1
30543285 10.1021/acs.jmedchem.8b01198 No relevant target 1
36038117 10.1016/j.bmcl.2022.128956 Glutaminase kidney isoform, mitochondrial 1

Data from ChEMBL 36 via Core Engine