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Compound Detail

CHEMBL1411435

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O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1411435
Phase Preclinical
Structure Type MOL
InChI Key UGIXWPMCTBKQBZ-UHFFFAOYSA-N
9
Targets
10
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

333.3
MW (Da)
1.48
ALogP
4
HBA
4
HBD
90.5
PSA (Ų)
0.49
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 C15H12FN3O3S
MW 333.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.88

Activity Summary

EC50 7 meas. best 6.06
IC50 2 meas. best 5.74
Ki 1 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Synechocystis sp. PCC 6803
CHEMBL4513211
 EC50 6.06 6.06 880.0 1
Fructose-bisphosphate aldolase class 2
CHEMBL4523320
 Ki 6.06 6.06 880.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.89 5.89 1294.0 1
NACHT, LRR and PYD domains-containing protein 3
CHEMBL1741208
 IC50 5.74 5.42 1820.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.49 5.49 3206.0 1
Streptococcus
CHEMBL612313
 EC50 5.11 5.11 7736.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
 EC50 5.08 5.08 8250.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 EC50 4.91 4.91 12400.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
 EC50 4.87 4.87 13600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Synechocystis sp. PCC 6803 EC50 = 880.0 nM 6.06 Algicidal activity against wild-type Synechocystis sp. PCC 6803 after 24 hrs by ... 30711311
Fructose-bisphosphate aldolase class 2 Ki = 880.0 nM 6.06 Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 expressed in Escherich... 30711311
Streptokinase A EC50 = 1294.0 nM 5.89 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
NACHT, LRR and PYD domains-containing protein 3 IC50 = 1820.0 nM 5.74 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast usi... -
Streptococcus sp. 'group A' EC50 = 3206.0 nM 5.49 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 7736.0 nM 5.11 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
NACHT, LRR and PYD domains-containing protein 3 IC50 = 7940.0 nM 5.1 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of i... -
Intestinal-type alkaline phosphatase EC50 = 8250.0 nM 5.08 PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a s... -
Alkaline phosphatase, tissue-nonspecific isozyme EC50 = 12400.0 nM 4.91 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intesti... -
Alkaline phosphatase, germ cell type EC50 = 13600.0 nM 4.87 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intesti... -

Literature References

PubMed DOI Target Context # Activities
30711311 10.1016/j.bmc.2019.01.023 Synechocystis sp. PCC 6803 1
30711311 10.1016/j.bmc.2019.01.023 Fructose-bisphosphate aldolase class 2 1

Data from ChEMBL 36 via Core Engine