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Compound Detail

CHEMBL4536804

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O=S(=O)(Nc1nc2ccc(Oc3ccccc3)cc2s1)c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4536804
Phase Preclinical
Structure Type MOL
InChI Key ZOXAZNKNBUSNOQ-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

416.9
MW (Da)
5.54
ALogP
5
HBA
1
HBD
68.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13ClN2O3S2
MW 416.91
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -2.25

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 5.16 5.16 7000.0 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 = 7000.0 nM 5.16 Antimigratory activity against mouse 4T1 cells assessed as inhibition of cell mi... -

Data from ChEMBL 36 via Core Engine