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

CHEMBL3343840

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
O=C(CCn1sc2cccc(F)c2c1=O)NC12CC3CC(CC(O)(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3343840
Phase Preclinical
Structure Type MOL
InChI Key ZYTBREURZGASBF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
2.79
ALogP
5
HBA
2
HBD
71.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23FN2O3S
MW 390.48
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.17

Activity Summary

IC50 2 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.87 5.87 1340.0 1
Sortase A
CHEMBL5362
 IC50 5.2 5.2 6260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 1340.0 nM 5.87 Cytotoxicity against Swiss mouse NIH/3T3 cells after 48 hrs by MTT assay 25282649
Sortase A IC50 = 6260.0 nM 5.2 Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as su... 25282649

Literature References

PubMed DOI Target Context # Activities
25282649 10.1016/j.bmc.2014.09.011 Sortase A 1
25282649 10.1016/j.bmc.2014.09.011 Staphylococcus aureus 1
25282649 10.1016/j.bmc.2014.09.011 Staphylococcus epidermidis 1
25282649 10.1016/j.bmc.2014.09.011 Escherichia coli 1
25282649 10.1016/j.bmc.2014.09.011 ADMET 1

Data from ChEMBL 36 via Core Engine