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Compound Detail

CHEMBL4127840

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CC(C)=CC[C@H](O)c1cc(O)c2c(c1O)C(=O)C=CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4127840
Phase Preclinical
Structure Type MOL
InChI Key UNNKKUDWEASWDN-JTQLQIEISA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

288.3
MW (Da)
2.42
ALogP
5
HBA
3
HBD
94.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H16O5
MW 288.30
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 2.01

Activity Summary

IC50 2 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sortase A
CHEMBL5362
 IC50 6.44 5.87 360.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sortase A IC50 = 360.0 nM 6.44 Inhibition of Staphylococcus aureus SrtA deltaN24 mutant transpeptidation activi... 29650293
Sortase A IC50 = 5000.0 nM 5.3 Inhibition of Staphylococcus aureus SrtA deltaN24 mutant assessed as decrease in... 29650293

Literature References

PubMed DOI Target Context # Activities
29650293 10.1016/j.bmcl.2018.04.005 Sortase A 2
29650293 10.1016/j.bmcl.2018.04.005 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine