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Compound Detail

CHEMBL1551854

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O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1551854
Phase Preclinical
Structure Type MOL
InChI Key WPHNNNSMXMVSEU-UHFFFAOYSA-N
6
Targets
15
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
1.34
ALogP
4
HBA
4
HBD
90.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13N3O3S
MW 315.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.55

Activity Summary

Ki 9 meas. best 6.19
EC50 5 meas. best 6.55
IC50 1 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Synechocystis sp. PCC 6803
CHEMBL4513211
 EC50 6.55 5.925 280.0 2
Fructose-bisphosphate aldolase class 2
CHEMBL4523320
 Ki 6.19 5.1889 650.0 9
Unchecked
CHEMBL612545
 IC50 6.09 6.09 810.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.69 5.69 2040.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.63 5.63 2355.0 1
Streptococcus
CHEMBL612313
 EC50 5.09 5.09 8100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Synechocystis sp. PCC 6803 EC50 = 280.0 nM 6.55 Algicidal activity against wild-type Synechocystis sp. PCC 6803 after 24 hrs by ... 30711311
Fructose-bisphosphate aldolase class 2 Ki = 650.0 nM 6.19 Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 expressed in Escherich... 30711311
Unchecked IC50 = 810.0 nM 6.09 Inhibition of recombinant Enterococcus faecalis C-terminal His6-tagged DdlB expr... 32497961
Fructose-bisphosphate aldolase class 2 Ki = 1000.0 nM 6.0 Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 S55A mutant expressed ... 30711311
Streptococcus sp. 'group A' EC50 = 2040.0 nM 5.69 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 2355.0 nM 5.63 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Fructose-bisphosphate aldolase class 2 Ki = 3900.0 nM 5.41 Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 R51A mutant expressed ... 30711311
Fructose-bisphosphate aldolase class 2 Ki = 4300.0 nM 5.37 Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 T278A mutant expressed... 30711311
Synechocystis sp. PCC 6803 EC50 = 4980.0 nM 5.3 Algicidal activity against FBA2 over-expressing Synechocystis sp. PCC 6803 after... 30711311
Fructose-bisphosphate aldolase class 2 Ki = 7200.0 nM 5.14 Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 D277A mutant expressed... 30711311
Streptococcus EC50 = 8100.0 nM 5.09 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Fructose-bisphosphate aldolase class 2 Ki = 15200.0 nM 4.82 Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 S50A mutant expressed ... 30711311
Fructose-bisphosphate aldolase class 2 Ki = 15900.0 nM 4.8 Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 N275A mutant expressed... 30711311
Fructose-bisphosphate aldolase class 2 Ki = 20400.0 nM 4.69 Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 R302A mutant expressed... 30711311
Fructose-bisphosphate aldolase class 2 Ki = 52300.0 nM 4.28 Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 R281A 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
32497961 10.1016/j.ejmech.2020.112444 Staphylococcus aureus 6
32497961 10.1016/j.ejmech.2020.112444 Enterococcus faecalis 4
30711311 10.1016/j.bmc.2019.01.023 Synechocystis sp. PCC 6803 3
32497961 10.1016/j.ejmech.2020.112444 Unchecked 2
32497961 10.1016/j.ejmech.2020.112444 Klebsiella pneumoniae 1
32497961 10.1016/j.ejmech.2020.112444 Escherichia coli 1
32497961 10.1016/j.ejmech.2020.112444 Pseudomonas aeruginosa 1

Data from ChEMBL 36 via Core Engine