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Compound Detail

CHEMBL5939674

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COc1ccc([C@H](OC)C(=O)Nc2nnc(N[C@@H]3CCN(c4nccnn4)C3)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5939674
Phase Preclinical
Structure Type MOL
InChI Key GFVLMJJDMPLIDT-HIFRSBDPSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
1.75
ALogP
11
HBA
2
HBD
127.3
PSA (Ų)
0.53
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N8O3S
MW 442.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.81

Activity Summary

IC50 2 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutaminase kidney isoform, mitochondrial
CHEMBL2146302
 IC50 7.13 7.13 74.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutaminase kidney isoform, mitochondrial IC50 = 74.7 nM 7.13 GLS Enzyme Potency Assay: A Glutamate Oxidase/AmplexRed coupled assay was used t... -
Glutaminase kidney isoform, mitochondrial IC50 = 74.7 nM 7.13 GLS Enzyme Potency Assay: A Glutamate Oxidase/AmplexRed coupled assay was used t... -

Data from ChEMBL 36 via Core Engine