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Compound Detail

CHEMBL4524644

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CCc1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4524644
Phase Preclinical
Structure Type MOL
InChI Key QDGHREVQMWQVBQ-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
4.18
ALogP
6
HBA
3
HBD
108.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N4O3S2
MW 426.52
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.38

Activity Summary

IC50 4 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fascin
CHEMBL4523304
 IC50 6.05 6.05 890.0 2
Unchecked
CHEMBL612545
 IC50 6.05 6.05 890.0 1
4T1
CHEMBL612589
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fascin IC50 = 890.0 nM 6.05 Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia col... -
Fascin IC50 = 890.0 nM 6.05 Chemical Library Screens and Analysis: About 150,000 compounds were screened. Th... -
Unchecked IC50 = 890.0 nM 6.05 High Throughput Inhibition Assay: A high throughput assay was developed to scree... -
4T1 IC50 = 20000.0 nM 4.7 Antimigratory activity against mouse 4T1 cells assessed as inhibition of cell mi... -

Data from ChEMBL 36 via Core Engine