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Compound Detail

CHEMBL5772021

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COc1cccc([C@@H](OC)C(=O)Nc2nnc(N[C@@H]3CCN(c4cncnn4)C3)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5772021
Phase Preclinical
Structure Type MOL
InChI Key TXCAGXFNLXIISD-CZUORRHYSA-N
1
Targets
1
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 -1.87

Activity Summary

IC50 1 meas. best 6.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutaminase kidney isoform, mitochondrial
CHEMBL2146302
 IC50 6.79 6.79 162.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutaminase kidney isoform, mitochondrial IC50 = 162.0 nM 6.79 GLS Enzyme Potency Assay: A Glutamate Oxidase/AmplexRed coupled assay was used t... -

Data from ChEMBL 36 via Core Engine