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Compound Detail

CHEMBL4589339

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O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccc(F)cc3s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4589339
Phase Preclinical
Structure Type MOL
InChI Key POXHXRGLORMDON-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
3.14
ALogP
6
HBA
1
HBD
102.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H8FN3O4S2
MW 353.36
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -3.01

Activity Summary

IC50 4 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fascin
CHEMBL4523304
 IC50 5.4 5.4 4000.0 2
Unchecked
CHEMBL612545
 IC50 5.4 5.4 4000.0 1
4T1
CHEMBL612589
 IC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fascin IC50 = 4000.0 nM 5.4 Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia col... -
Fascin IC50 = 4000.0 nM 5.4 Chemical Library Screens and Analysis: About 150,000 compounds were screened. Th... -
Unchecked IC50 = 4000.0 nM 5.4 High Throughput Inhibition Assay: A high throughput assay was developed to scree... -
4T1 IC50 = 60000.0 nM 4.22 Antimigratory activity against mouse 4T1 cells assessed as inhibition of cell mi... -

Data from ChEMBL 36 via Core Engine