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Compound Detail

CHEMBL3343834

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CC12CC3(C)CC(O)(C1)CC(NC(=O)CCn1sc4ccccc4c1=O)(C2)C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3343834
Phase Preclinical
Structure Type MOL
InChI Key QZQFSXCPKVZPDO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
3.43
ALogP
5
HBA
2
HBD
71.3
PSA (Ų)
0.83
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 C22H28N2O3S
MW 400.54
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.72

Activity Summary

IC50 2 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sortase A
CHEMBL5362
 IC50 5.15 5.15 7060.0 1
ADMET
CHEMBL612558
 IC50 5.12 5.12 7520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sortase A IC50 = 7060.0 nM 5.15 Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as su... 25282649
ADMET IC50 = 7520.0 nM 5.12 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