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Compound Detail

CHEMBL3559101

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CNc1nc(-c2ccccc2)[n+](-c2ccccc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3559101
Phase Preclinical
Structure Type MOL
InChI Key FFUBTEITUNMMOK-UHFFFAOYSA-O
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

268.4
MW (Da)
3.13
ALogP
3
HBA
1
HBD
28.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14N3S+
MW 268.37
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.58

Activity Summary

IC50 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fascin
CHEMBL4523304
 IC50 6.3 6.3 500.0 1
4T1
CHEMBL612589
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fascin IC50 = 500.0 nM 6.3 Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia col... -
4T1 IC50 = 30000.0 nM 4.52 Antimigratory activity against mouse 4T1 cells assessed as inhibition of cell mi... -

Data from ChEMBL 36 via Core Engine