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Compound Detail

CHEMBL1080799

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O=C1c2c(O)cc(O)cc2OC[C@H]1Cc1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1080799
Phase Preclinical
Structure Type MOL
InChI Key FIASLUPJXGTCKM-SNVBAGLBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

286.3
MW (Da)
2.24
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H14O5
MW 286.28
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 1.76

Activity Summary

IC50 1 meas. best 4.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.24 4.24 57800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 57800.0 nM 4.24 Cytotoxicity against mouse Colon 26-L5 cells after 72 hrs by MTT assay 19689125

Literature References

PubMed DOI Target Context # Activities
19689125 10.1021/np9003323 NON-PROTEIN TARGET 2
30951308 10.1021/acs.jnatprod.8b00989 Unchecked 2
19689125 10.1021/np9003323 A549 1
19689125 10.1021/np9003323 HT-1080 1
19689125 10.1021/np9003323 PANC-1 1
19689125 10.1021/np9003323 HeLa 1
26147490 10.1021/acs.jnatprod.5b00357 Candida albicans 1
26147490 10.1021/acs.jnatprod.5b00357 Mycolicibacterium smegmatis 1
26147490 10.1021/acs.jnatprod.5b00357 Escherichia coli 1
26147490 10.1021/acs.jnatprod.5b00357 Staphylococcus aureus 1
26147490 10.1021/acs.jnatprod.5b00357 Aspergillus niger 1
26147490 10.1021/acs.jnatprod.5b00357 MDA-MB-435 1
26147490 10.1021/acs.jnatprod.5b00357 HT-29 1
30951308 10.1021/acs.jnatprod.8b00989 HUVEC 1
30951308 10.1021/acs.jnatprod.8b00989 Y79 1

Data from ChEMBL 36 via Core Engine