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Compound Detail

CHEMBL1817790

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COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1817790
Phase Preclinical
Structure Type MOL
InChI Key OLMUTXKIFGHUHG-ONEGZZNKSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
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 0.23

Activity Summary

IC50 10 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.24 5.24 5800.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.03 4.8475 9300.0 4
NIH3T3
CHEMBL614822
 IC50 4.94 4.94 11500.0 2
A2780
CHEMBL614004
 IC50 4.93 4.93 11840.0 1
DLD-1
CHEMBL614285
 IC50 4.91 4.91 12430.0 1
A549
CHEMBL392
 IC50 4.84 4.84 14310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 5800.0 nM 5.24 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 9300.0 nM 5.03 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 22749392
NIH3T3 IC50 = 11500.0 nM 4.94 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by sulforhodamine-B colori... 21803587
NIH3T3 IC50 = 11530.0 nM 4.94 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 22749392
A2780 IC50 = 11840.0 nM 4.93 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 22749392
DLD-1 IC50 = 12430.0 nM 4.91 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 13350.0 nM 4.88 Cytotoxicity against human 850C cells after 96 hrs by SRB assay 22749392
A549 IC50 = 14310.0 nM 4.84 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 16490.0 nM 4.78 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 19870.0 nM 4.7 Cytotoxicity against human Lipo 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 Enterobacter cloacae subsp. dissolvens 1
21803587 10.1016/j.bmc.2011.07.015 Botrytis cinerea 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