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Compound Detail

CHEMBL336546

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O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL336546
Phase Preclinical
Structure Type MOL
InChI Key GHMKQBWHPQMXSH-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

437.6
MW (Da)
5.44
ALogP
3
HBA
1
HBD
54.9
PSA (Ų)
0.50
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H5ClF9N3O
MW 437.65
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.43

Activity Summary

IC50 6 meas. best 7.3
EC50 2 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear factor NF-kappa-B complex
CHEMBL2094258
 IC50 7.3 7.3 50.0 2
Nuclear factor NF-kappa-B p105 subunit
CHEMBL3251
 IC50 7.3 7.3 50.0 1
Cyclic AMP-dependent transcription factor ATF-1
CHEMBL3255
 IC50 7.3 7.3 50.0 1
Transcription factor Jun
CHEMBL4977
 IC50 7.3 7.3 50.0 2
Exportin-1
CHEMBL5661
 EC50 6.97 6.97 106.0 1
Jurkat
CHEMBL397
 EC50 6.26 6.26 550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear factor NF-kappa-B p105 subunit IC50 = 50.0 nM 7.3 In vitro inhibitory activity against human Jurkat T-Cells stably transfected wit... 9484492
Cyclic AMP-dependent transcription factor ATF-1 IC50 = 50.0 nM 7.3 In vitro inhibitory activity against human Jurkat T-Cells stably transfected wit... 9484492
Transcription factor Jun IC50 = 50.0 nM 7.3 Concentration required to inhibit activator protein-1(AP-1) mediated transcripti... 11052805
Nuclear factor NF-kappa-B complex IC50 = 50.0 nM 7.3 Concentration required to inhibit nuclear factor-kappa B) mediated transcription... 11052805
Nuclear factor NF-kappa-B complex IC50 = 50.0 nM 7.3 Inhibition of NF-kappaB-mediated transcriptional activation in human Jurkat cell... 24831826
Transcription factor Jun IC50 = 50.0 nM 7.3 Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by ... 24831826
Exportin-1 EC50 = 106.0 nM 6.97 Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 express... 39005064
Jurkat EC50 = 550.0 nM 6.26 Cytotoxicity against human Jurkat cells incubated for 24 hrs by celltiter glo as... 39005064

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
9484492 10.1021/jm970671g Nuclear factor NF-kappa-B p105 subunit 1
9484492 10.1021/jm970671g Cyclic AMP-dependent transcription factor ATF-1 1
11052805 10.1021/jm0001626 Transcription factor Jun 1
11052805 10.1021/jm0001626 Nuclear factor NF-kappa-B complex 1
11052805 10.1021/jm0001626 Homo sapiens 1
- 10.6019/CHEMBL3301361 No relevant target 1
24831826 10.1021/jm5004733 Nuclear factor NF-kappa-B complex 1
24831826 10.1021/jm5004733 Transcription factor Jun 1
24831826 10.1021/jm5004733 ADMET 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
39005064 10.1021/acs.jmedchem.4c00754 Exportin-1 1
39005064 10.1021/acs.jmedchem.4c00754 Jurkat 1
39005064 10.1021/acs.jmedchem.4c00754 ADMET 1

Data from ChEMBL 36 via Core Engine