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Compound Detail

CHEMBL1817806

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COc1cc(F)c(/C=C/c2cc(O)ccc2O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1817806
Phase Preclinical
Structure Type MOL
InChI Key AURXEYYCUGNWLL-NSCUHMNNSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

276.3
MW (Da)
3.12
ALogP
4
HBA
3
HBD
69.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13FO4
MW 276.26
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.43

Activity Summary

IC50 9 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.0 4.83 9880.0 3
A2780
CHEMBL614004
 IC50 4.98 4.98 10470.0 1
MCF7
CHEMBL387
 IC50 4.97 4.97 10630.0 1
A549
CHEMBL392
 IC50 4.8 4.8 15770.0 1
DLD-1
CHEMBL614285
 IC50 4.75 4.75 18000.0 1
NIH3T3
CHEMBL614822
 IC50 4.68 4.68 21060.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 9880.0 nM 5.0 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 22749392
A2780 IC50 = 10470.0 nM 4.98 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 22749392
MCF7 IC50 = 10630.0 nM 4.97 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 22749392
A549 IC50 = 15770.0 nM 4.8 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 16770.0 nM 4.78 Cytotoxicity against human 850C cells after 96 hrs by SRB assay 22749392
DLD-1 IC50 = 18000.0 nM 4.75 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 19430.0 nM 4.71 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 22749392
NIH3T3 IC50 = 21100.0 nM 4.68 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by sulforhodamine-B colori... 21803587
NIH3T3 IC50 = 21060.0 nM 4.68 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 22749392

Literature References

PubMed DOI Target Context # Activities
22749392 10.1016/j.ejmech.2012.06.015 NON-PROTEIN TARGET 4
21803587 10.1016/j.bmc.2011.07.015 Brevibacillus brevis 1
21803587 10.1016/j.bmc.2011.07.015 Bacillus subtilis 1
21803587 10.1016/j.bmc.2011.07.015 Enterobacter cloacae subsp. dissolvens 1
21803587 10.1016/j.bmc.2011.07.015 Micrococcus luteus 1
21803587 10.1016/j.bmc.2011.07.015 NIH3T3 1
22749392 10.1016/j.ejmech.2012.06.015 NIH3T3 1
22749392 10.1016/j.ejmech.2012.06.015 MCF7 1
22749392 10.1016/j.ejmech.2012.06.015 DLD-1 1
22749392 10.1016/j.ejmech.2012.06.015 A2780 1
22749392 10.1016/j.ejmech.2012.06.015 A549 1

Data from ChEMBL 36 via Core Engine