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Compound Detail

CHEMBL3343843

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O=C(CCn1sc2cccc(F)c2c1=O)NNC(=O)C12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3343843
Phase Preclinical
Structure Type MOL
InChI Key APWQEHXONFBVFY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
2.96
ALogP
5
HBA
2
HBD
80.2
PSA (Ų)
0.75
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 C21H24FN3O3S
MW 417.51
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.44

Activity Summary

IC50 2 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.78 5.78 1670.0 1
Sortase A
CHEMBL5362
 IC50 5.47 5.47 3390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 1670.0 nM 5.78 Cytotoxicity against Swiss mouse NIH/3T3 cells after 48 hrs by MTT assay 25282649
Sortase A IC50 = 3390.0 nM 5.47 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