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Compound Detail

CHEMBL589238

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O=[N+]([O-])c1ccc(O)c(-c2cc(C(F)(F)F)nc(-c3ccccc3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL589238
Phase Preclinical
Structure Type MOL
InChI Key QJAVBEBOJYWTSB-UHFFFAOYSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

361.3
MW (Da)
4.44
ALogP
5
HBA
1
HBD
89.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H10F3N3O3
MW 361.28
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.32

Activity Summary

EC50 11 meas. best 6.98
IC50 2 meas. best 4.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.98 6.98 104.0 1
Streptokinase A
CHEMBL1293228
 EC50 6.69 6.69 205.0 1
Streptococcus
CHEMBL612313
 EC50 6.59 6.59 254.0 1
BJ
CHEMBL614358
 EC50 6.24 5.7625 571.0 4
Unchecked
CHEMBL612545
 EC50 5.53 5.175 2959.0 4
Unchecked
CHEMBL612545
 IC50 4.69 4.67 20440.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptococcus sp. 'group A' EC50 = 104.0 nM 6.98 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 205.0 nM 6.69 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 254.0 nM 6.59 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
BJ EC50 = 571.0 nM 6.24 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
BJ EC50 = 2137.0 nM 5.67 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 2437.0 nM 5.61 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 2959.0 nM 5.53 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 2946.0 nM 5.53 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 8041.0 nM 5.09 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 9183.0 nM 5.04 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 9131.0 nM 5.04 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 20440.0 nM 4.69 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Unchecked IC50 = 22220.0 nM 4.65 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -

Literature References

PubMed DOI Target Context # Activities
20485428 10.1038/nature09099 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine