Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL377411

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CS(=O)(=O)Nc1ccc(C2=NN(C(=O)CCCC(=O)O)C(c3ccco3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL377411
Phase Preclinical
Structure Type MOL
InChI Key YSIUWJZMRIHHCZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
2.58
ALogP
6
HBA
2
HBD
129.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N3O6S
MW 419.46
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.38

Activity Summary

IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 6.22 6.22 605.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-3 IC50 = 605.0 nM 6.22 Inhibition of [125I]echistatin binding to integrin alphaVbeta3 receptor 16854058

Literature References

PubMed DOI Target Context # Activities
16854058 10.1021/jm051296s HEY 2
16854058 10.1021/jm051296s MCF7 2
16854058 10.1021/jm051296s MDA-MB-435 2
16854058 10.1021/jm051296s Integrin alpha-V/beta-3 1
16854058 10.1021/jm051296s NCI-H1975 1
16854058 10.1021/jm051296s NIH3T3 1

Data from ChEMBL 36 via Core Engine