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Compound Detail

CHEMBL4548547

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O=C(Cn1cnc2c(cnn2C2CCS(=O)(=O)C2)c1=O)NCc1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4548547
Phase Preclinical
Structure Type MOL
InChI Key FJNUBZIKPNZDNG-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
0.00
ALogP
10
HBA
1
HBD
134.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N5O6S
MW 445.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.03

Activity Summary

IC50 3 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fascin
CHEMBL4523304
 IC50 5.34 5.34 4600.0 2
Unchecked
CHEMBL612545
 IC50 5.34 5.34 4600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fascin IC50 = 4600.0 nM 5.34 Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia col... -
Fascin IC50 = 4600.0 nM 5.34 Chemical Library Screens and Analysis: About 150,000 compounds were screened. Th... -
Unchecked IC50 = 4600.0 nM 5.34 High Throughput Inhibition Assay: A high throughput assay was developed to scree... -

Data from ChEMBL 36 via Core Engine