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Compound Detail

CHEMBL4476697

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O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4476697
Phase Preclinical
Structure Type MOL
InChI Key IEZFSMIWEFOJSW-UHFFFAOYSA-N
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

362.3
MW (Da)
2.34
ALogP
7
HBA
3
HBD
147.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10N4O6S
MW 362.32
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.72

Activity Summary

Ki 9 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fructose-bisphosphate aldolase class 2
CHEMBL4523320
 Ki 5.72 5.0638 1900.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fructose-bisphosphate aldolase class 2 Ki = 1900.0 nM 5.72 Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 expressed in Escherich... 30711311
Fructose-bisphosphate aldolase class 2 Ki = 3300.0 nM 5.48 Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 R51A mutant expressed ... 30711311
Fructose-bisphosphate aldolase class 2 Ki = 3400.0 nM 5.47 Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 S55A mutant expressed ... 30711311
Fructose-bisphosphate aldolase class 2 Ki = 3900.0 nM 5.41 Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 S50A mutant expressed ... 30711311
Fructose-bisphosphate aldolase class 2 Ki = 4600.0 nM 5.34 Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 D277A mutant expressed... 30711311
Fructose-bisphosphate aldolase class 2 Ki = 24400.0 nM 4.61 Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 R302A mutant expressed... 30711311
Fructose-bisphosphate aldolase class 2 Ki = 37900.0 nM 4.42 Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 N275A mutant expressed... 30711311
Fructose-bisphosphate aldolase class 2 Ki = 87500.0 nM 4.06 Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 T278A mutant expressed... 30711311

Literature References

PubMed DOI Target Context # Activities
30711311 10.1016/j.bmc.2019.01.023 Fructose-bisphosphate aldolase class 2 9
30711311 10.1016/j.bmc.2019.01.023 Unchecked 8

Data from ChEMBL 36 via Core Engine