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Compound Detail

CHEMBL1817796

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COc1cc(/C=C/c2cccc(O)c2)cc(OC)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1817796
Phase Preclinical
Structure Type MOL
InChI Key YAIAXNDICZGMMH-VOTSOKGWSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

274.3
MW (Da)
3.72
ALogP
3
HBA
1
HBD
38.7
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15FO3
MW 274.29
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.20

Activity Summary

IC50 9 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.25 5.25 5690.0 1
NIH3T3
CHEMBL614822
 IC50 4.93 4.93 11800.0 2
DLD-1
CHEMBL614285
 IC50 4.75 4.75 17580.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.68 4.6075 20740.0 4
A2780
CHEMBL614004
 IC50 4.55 4.55 28200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 5690.0 nM 5.25 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 22749392
NIH3T3 IC50 = 11800.0 nM 4.93 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by sulforhodamine-B colori... 21803587
NIH3T3 IC50 = 11800.0 nM 4.93 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 22749392
DLD-1 IC50 = 17580.0 nM 4.75 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 20740.0 nM 4.68 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 22920.0 nM 4.64 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 25610.0 nM 4.59 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 22749392
A2780 IC50 = 28200.0 nM 4.55 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 30170.0 nM 4.52 Cytotoxicity against human 850C 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