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Compound Detail

CHEMBL3343838

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CC12CC3CC(C)(C1)CC(NC(=O)CCn1sc4cccc(F)c4c1=O)(C3)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3343838
Phase Preclinical
Structure Type MOL
InChI Key YAFWPZIMAZZCDK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
4.46
ALogP
4
HBA
1
HBD
51.1
PSA (Ų)
0.82
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 C22H27FN2O2S
MW 402.54
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.13

Activity Summary

IC50 2 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sortase A
CHEMBL5362
 IC50 5.39 5.39 4070.0 1
ADMET
CHEMBL612558
 IC50 5.0 5.0 9890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sortase A IC50 = 4070.0 nM 5.39 Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as su... 25282649
ADMET IC50 = 9890.0 nM 5.0 Cytotoxicity against Swiss mouse NIH/3T3 cells after 48 hrs by MTT assay 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