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Compound Detail

CHEMBL4098413

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Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4098413
Phase Preclinical
Structure Type MOL
InChI Key KGQXZQCTOLKXIS-HDSGJDLKSA-N
5
Targets
8
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names

Molecular Properties

501.6
MW (Da)
5.41
ALogP
7
HBA
2
HBD
97.3
PSA (Ų)
0.46
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H19N3O4S2
MW 501.59
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.28

Activity Summary

IC50 8 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutaminase kidney isoform, mitochondrial
CHEMBL2146302
 IC50 6.99 6.705 102.0 2
Unchecked
CHEMBL612545
 IC50 6.44 6.1067 361.0 3
Glutaminase liver isoform, mitochondrial
CHEMBL4105730
 IC50 5.92 5.92 1188.0 1
ASPC1
CHEMBL612588
 IC50 4.46 4.46 34500.0 1
MDA-MB-231
CHEMBL400
 IC50 4.38 4.38 42000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3414.0 ng.hr.mL-1 Rattus norvegicus
AUC 222.0 ng.hr.mL-1 Rattus norvegicus
CL 0.4 mL.min-1.kg-1 Rattus norvegicus
Cmax 33.09 nM Rattus norvegicus
F 1.0 % Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutaminase kidney isoform, mitochondrial IC50 = 102.0 nM 6.99 Inhibition of recombinant human His-tagged KGA (L123 to L669 residues) expressed... 28609101
Unchecked IC50 = 361.0 nM 6.44 Inhibition of recombinant human His-tagged KGA S384A mutant expressed in Escheri... 28609101
Glutaminase kidney isoform, mitochondrial IC50 = 381.0 nM 6.42 Inhibition of recombinant human MCF7 cells derived His-tagged GAC (L123 to S598 ... 28609101
Unchecked IC50 = 1045.0 nM 5.98 Inhibition of recombinant human His-tagged KGA K507A mutant expressed in Escheri... 28609101
Glutaminase liver isoform, mitochondrial IC50 = 1188.0 nM 5.92 Inhibition of recombinant human His-tagged GAB (P56 to V602 residues) expressed ... 28609101
Unchecked IC50 = 1270.0 nM 5.9 Inhibition of recombinant human His-tagged KGA R387L mutant expressed in Escheri... 28609101
ASPC1 IC50 = 34500.0 nM 4.46 Growth inhibition of human Aspc-1 cells after 72 hrs by MTS assay 28609101
MDA-MB-231 IC50 = 42000.0 nM 4.38 Growth inhibition of human MDA-MB-231 cells after 72 hrs by MTS assay 28609101

Literature References

PubMed DOI Target Context # Activities
28609101 10.1021/acs.jmedchem.7b00282 Glutaminase kidney isoform, mitochondrial 10
28609101 10.1021/acs.jmedchem.7b00282 Unchecked 9
28609101 10.1021/acs.jmedchem.7b00282 Rattus norvegicus 7
28609101 10.1021/acs.jmedchem.7b00282 ASPC1 6
28609101 10.1021/acs.jmedchem.7b00282 Mus musculus 3
28609101 10.1021/acs.jmedchem.7b00282 Glutaminase liver isoform, mitochondrial 1
28609101 10.1021/acs.jmedchem.7b00282 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine