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Compound Detail

CHEMBL2178393

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Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2178393
Phase Preclinical
Structure Type MOL
InChI Key SWXIKLMDWGQGKU-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

406.6
MW (Da)
2.67
ALogP
9
HBA
2
HBD
106.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N6OS3
MW 406.56
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.96

Activity Summary

IC50 6 meas. best 5.57
Ki 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutaminase kidney isoform, mitochondrial
CHEMBL2146302
 Ki 5.7 5.7 2000.0 1
Glutaminase kidney isoform, mitochondrial
CHEMBL2146302
 IC50 5.57 5.216 2700.0 5
Glutaminase liver isoform, mitochondrial
CHEMBL2176860
 IC50 5.26 5.26 5500.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 54.95 mL.min-1.g-1 Homo sapiens
CL 72.44 uL.min-1.(10^6cells)-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutaminase kidney isoform, mitochondrial Ki = 2000.0 nM 5.7 Uncompetitive inhibition of human kidney glutaminase (124 to 669) assessed as re... 23151085
Glutaminase kidney isoform, mitochondrial IC50 = 2700.0 nM 5.57 Inhibition of human kidney glutaminase (124 to 669) using L-[3H]-glutamine as su... 23151085
Glutaminase kidney isoform, mitochondrial IC50 = 2700.0 nM 5.57 High Throughput Screening (HTS) Assa: A high throughput screening (HTS) assay an... -
Glutaminase kidney isoform, mitochondrial IC50 = 5000.0 nM 5.3 Inhibition of human KGA preincubated for 15 to 30 mins followed by substrate add... 30543285
Glutaminase liver isoform, mitochondrial IC50 = 5500.0 nM 5.26 Inhibition of mouse GLS2 using glutamine as substrate by fluorescence-based GLS ... 23151085
Glutaminase kidney isoform, mitochondrial IC50 = 15000.0 nM 4.82 Enzyme Assay: Compounds were assessed for their ability to inhibit the enzymatic... -
Glutaminase kidney isoform, mitochondrial IC50 = 15000.0 nM 4.82 Recombinant Enzyme Assay: No preinc (Column 4). -

Literature References

PubMed DOI Target Context # Activities
23151085 10.1021/jm301191p NON-PROTEIN TARGET 3
23151085 10.1021/jm301191p Glutaminase liver isoform, mitochondrial 2
23151085 10.1021/jm301191p Liver 2
23151085 10.1021/jm301191p Glutaminase kidney isoform, mitochondrial 2
- 10.6019/CHEMBL3301361 No relevant target 2
- 10.6019/CHEMBL3301361 ADMET 2
23151085 10.1021/jm301191p No relevant target 1
30543285 10.1021/acs.jmedchem.8b01198 Unchecked 1
30543285 10.1021/acs.jmedchem.8b01198 Glutaminase kidney isoform, mitochondrial 1
30543285 10.1021/acs.jmedchem.8b01198 A549 1

Data from ChEMBL 36 via Core Engine