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Compound Detail

CHEMBL4587111

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O=S(=O)(Nc1nc2ccc(F)cc2s1)c1cccc(Cl)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4587111
Phase Preclinical
Structure Type MOL
InChI Key ITZWEIPKLJELHO-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

377.2
MW (Da)
4.54
ALogP
4
HBA
1
HBD
59.1
PSA (Ų)
0.73
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 C13H7Cl2FN2O2S2
MW 377.25
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -2.88

Activity Summary

IC50 4 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
4T1
CHEMBL612589
 IC50 5.52 5.52 3000.0 1
Fascin
CHEMBL4523304
 IC50 4.89 4.89 13000.0 2
Unchecked
CHEMBL612545
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
4T1 IC50 = 3000.0 nM 5.52 Antimigratory activity against mouse 4T1 cells assessed as inhibition of cell mi... -
Fascin IC50 = 13000.0 nM 4.89 Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia col... -
Fascin IC50 = 13000.0 nM 4.89 Chemical Library Screens and Analysis: About 150,000 compounds were screened. Th... -
Unchecked IC50 = 13000.0 nM 4.89 High Throughput Inhibition Assay: A high throughput assay was developed to scree... -

Data from ChEMBL 36 via Core Engine