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Compound Detail

CHEMBL3098865

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COc1cc([C@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3098865
Phase Preclinical
Structure Type MOL
InChI Key SBLZVJIHPWRSQQ-DNVCBOLYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
2.54
ALogP
6
HBA
3
HBD
88.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H24O6
MW 360.41
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.72

Activity Summary

IC50 1 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.45 4.45 35900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 35900.0 nM 4.45 Inhibition of Streptococcus mutans OMZ65 recombinant sortase A delta-40 mutant u... 24360605

Literature References

PubMed DOI Target Context # Activities
24360605 10.1016/j.bmcl.2013.12.006 Unchecked 1

Data from ChEMBL 36 via Core Engine