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Compound Detail

CHEMBL382905

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O=C1/C(=C/c2ccccc2)Oc2cc(O)cc(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL382905
Phase Preclinical
Structure Type MOL
InChI Key IVVNIXHMQKNNTE-MLPAPPSSSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

254.2
MW (Da)
2.71
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H10O4
MW 254.24
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.72

Activity Summary

IC50 5 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.82 4.82 15100.0 1
Pancreatic triacylglycerol lipase
CHEMBL1812
 IC50 4.23 4.23 58770.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.03 4.03 94500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 15100.0 nM 4.82 Inhibition of HCV genotype 1b J4 N-terminal His-tagged NS5Bdelta21 polymerase ex... 21699179
Pancreatic triacylglycerol lipase IC50 = 58770.0 nM 4.23 Inhibition of pancreatic lipase (unknown origin) by spectrophotometeric analysis 38052378
Plasmodium falciparum IC50 = 94500.0 nM 4.03 Antiplasmodial activity against Plasmodium falciparum FcB1/columbia infected in ... 20630767

Literature References

PubMed DOI Target Context # Activities
30665143 10.1016/j.ejmech.2019.01.022 Escherichia coli 6
30665143 10.1016/j.ejmech.2019.01.022 Acinetobacter baumannii 4
38052378 10.1016/j.bmcl.2023.129574 Pancreatic triacylglycerol lipase 4
22718431 10.1002/ps.3339 Paraixeris denticulata 4
22718431 10.1002/ps.3339 Echinochloa crus-galli 4
30665143 10.1016/j.ejmech.2019.01.022 Bacillus subtilis 4
30665143 10.1016/j.ejmech.2019.01.022 Clostridium perfringens 3
22718431 10.1002/ps.3339 Digitaria sanguinalis 3
22718431 10.1002/ps.3339 Brassica rapa subsp. oleifera 3
30665143 10.1016/j.ejmech.2019.01.022 Lactococcus lactis 2
30665143 10.1016/j.ejmech.2019.01.022 Streptococcus thermophilus 2
30665143 10.1016/j.ejmech.2019.01.022 Enterococcus faecalis 2
30665143 10.1016/j.ejmech.2019.01.022 Clostridioides difficile 2
30665143 10.1016/j.ejmech.2019.01.022 Blautia coccoides 2
30665143 10.1016/j.ejmech.2019.01.022 Clostridium botulinum 2
30665143 10.1016/j.ejmech.2019.01.022 Arthrobacter gandavensis 2
30665143 10.1016/j.ejmech.2019.01.022 Pseudomonas aeruginosa 2
30665143 10.1016/j.ejmech.2019.01.022 Staphylococcus aureus 2
21699179 10.1021/jm200242p Unchecked 2
20392544 10.1016/j.ejmech.2010.03.023 ADMET 2

Data from ChEMBL 36 via Core Engine