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Compound Detail

CHEMBL606167

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O=C1c2ccccc2C2=Nc3ccccc3SC(c3ccccc3F)C12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL606167
Phase Preclinical
Structure Type MOL
InChI Key ZZVXVMRMJNDKKA-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
5.61
ALogP
3
HBA
0
HBD
29.4
PSA (Ų)
0.57
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H14FNOS
MW 359.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.57

Activity Summary

EC50 7 meas. best 6.68
IC50 3 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.68 6.62 208.8 2
Plasmodium yoelii
CHEMBL612889
 IC50 6.62 6.62 238.7 1
Streptokinase A
CHEMBL1293228
 EC50 5.52 5.415 2998.0 2
Unchecked
CHEMBL612545
 IC50 5.42 5.05 3800.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.08 5.08 8245.0 1
Streptococcus
CHEMBL612313
 EC50 4.9 4.9 12694.0 1
Unchecked
CHEMBL612545
 EC50 4.86 4.86 13830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 208.8 nM 6.68 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium yoelii IC50 = 238.7 nM 6.62 NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... 22096101
Plasmodium falciparum EC50 = 278.2 nM 6.56 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Streptokinase A EC50 = 2998.0 nM 5.52 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked IC50 = 3800.0 nM 5.42 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Streptokinase A EC50 = 4905.0 nM 5.31 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Streptococcus sp. 'group A' EC50 = 8245.0 nM 5.08 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 12694.0 nM 4.9 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 13830.0 nM 4.86 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 21013.0 nM 4.68 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Literature References

PubMed DOI Target Context # Activities
22096101 10.1126/science.1211936 Plasmodium yoelii 3
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Unchecked 1
18579783 10.1073/pnas.0802982105 Huh-7 1

Data from ChEMBL 36 via Core Engine