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Compound Detail

CHEMBL139935

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O=[N+]([O-])c1cc(F)c2cccnc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL139935
Phase Preclinical
Structure Type MOL
InChI Key WJOHCSADJQUMCX-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

208.2
MW (Da)
1.99
ALogP
4
HBA
1
HBD
76.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H5FN2O3
MW 208.15
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -1.40

Activity Summary

IC50 8 meas. best 5.32
EC50 2 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.32 5.1017 4826.0 6
Indoleamine 2,3-dioxygenase 1
CHEMBL4685
 IC50 4.83 4.83 14610.0 1
Unchecked
CHEMBL612545
 EC50 4.64 4.58 22920.0 2
Tryptophan 2,3-dioxygenase
CHEMBL2140
 IC50 4.52 4.52 30230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4826.0 nM 5.32 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 6570.0 nM 5.18 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 7360.0 nM 5.13 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 9050.0 nM 5.04 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 9500.0 nM 5.02 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 12050.0 nM 4.92 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Indoleamine 2,3-dioxygenase 1 IC50 = 14610.0 nM 4.83 Inhibition of recombinant human IDO1 expressed in Escherichia coli EC538 assesse... 33901770
Unchecked EC50 = 22920.0 nM 4.64 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 30460.0 nM 4.52 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Tryptophan 2,3-dioxygenase IC50 = 30230.0 nM 4.52 Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) as... 33901770

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4296182 Pseudomonas aeruginosa 1
33901770 10.1016/j.bmc.2021.116160 Unchecked 1
33901770 10.1016/j.bmc.2021.116160 Tryptophan 2,3-dioxygenase 1
33901770 10.1016/j.bmc.2021.116160 Indoleamine 2,3-dioxygenase 1 1
- 10.6019/CHEMBL4296182 Cryptococcus neoformans 1
- 10.6019/CHEMBL4296182 Acinetobacter baumannii 1
- 10.6019/CHEMBL4296182 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4296182 HEK293 1
- 10.6019/CHEMBL4296182 Candida albicans 1
7381845 10.1021/jm00178a018 Aspergillus niger 1
- 10.6019/CHEMBL4296182 Escherichia coli 1
- 10.6019/CHEMBL4296182 Staphylococcus aureus 1
28011425 10.1016/j.ejmech.2016.12.029 Indoleamine 2,3-dioxygenase 1 1
21459001 10.1016/j.bmc.2011.03.012 Unchecked 1
7381845 10.1021/jm00178a018 Albifimbria verrucaria 1
7381845 10.1021/jm00178a018 Trichophyton benhamiae 1
7381845 10.1021/jm00178a018 Trichoderma viride 1
7381845 10.1021/jm00178a018 Aspergillus oryzae 1

Data from ChEMBL 36 via Core Engine