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Compound Detail

CHEMBL4589141

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O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(F)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4589141
Phase Preclinical
Structure Type MOL
InChI Key BDYVQNWGUDCTIB-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

310.7
MW (Da)
3.35
ALogP
4
HBA
2
HBD
92.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H8ClFN2O4
MW 310.67
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -2.07

Activity Summary

IC50 7 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.55 6.55 280.0 1
KG-1
CHEMBL612264
 IC50 6.31 6.31 490.0 1
Jurkat
CHEMBL397
 IC50 6.28 6.28 530.0 1
NALM-6
CHEMBL614187
 IC50 6.04 6.04 910.0 1
Unchecked
CHEMBL612545
 IC50 5.87 5.8167 1340.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 280.0 nM 6.55 Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi... 31253529
KG-1 IC50 = 490.0 nM 6.31 Cytotoxicity against human KG1 cells incubated for 3 days by CellTiter-Glo lumin... 31253529
Jurkat IC50 = 530.0 nM 6.28 Cytotoxicity against human Jurkat cells incubated for 3 days by CellTiter-Glo lu... 31253529
NALM-6 IC50 = 910.0 nM 6.04 Cytotoxicity against human NALM6 cells incubated for 3 days by CellTiter-Glo lum... 31253529
Unchecked IC50 = 1340.0 nM 5.87 Inhibition of envelope protein in Zika virus 33689873
Unchecked IC50 = 1520.0 nM 5.82 Inhibition of KIX-RLucN fused CBP (unknown origin) binding to KID-RLucC fused CR... 31253529
Unchecked IC50 = 1720.0 nM 5.76 Inhibition of NS-1in Zika virus 33689873

Literature References

PubMed DOI Target Context # Activities
35398731 10.1016/j.ejmech.2022.114318 Pseudomonas aeruginosa 15
35398731 10.1016/j.ejmech.2022.114318 ADMET 8
35398731 10.1016/j.ejmech.2022.114318 Escherichia coli 3
33689873 10.1016/j.bmcl.2021.127906 Unchecked 2
33689873 10.1016/j.bmcl.2021.127906 ADMET 2
35398731 10.1016/j.ejmech.2022.114318 Klebsiella pneumoniae 2
31253529 10.1016/j.bmcl.2019.06.023 HL-60 1
31253529 10.1016/j.bmcl.2019.06.023 KG-1 1
31253529 10.1016/j.bmcl.2019.06.023 Jurkat 1
31253529 10.1016/j.bmcl.2019.06.023 NALM-6 1
31253529 10.1016/j.bmcl.2019.06.023 Unchecked 1
33689873 10.1016/j.bmcl.2021.127906 No relevant target 1
35344901 10.1016/j.ejmech.2022.114295 Vero C1008 1
35344901 10.1016/j.ejmech.2022.114295 ADMET 1
35398731 10.1016/j.ejmech.2022.114318 Unchecked 1
35398731 10.1016/j.ejmech.2022.114318 Acinetobacter baumannii 1

Data from ChEMBL 36 via Core Engine