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Compound Detail

CHEMBL571085

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COc1cc(O)c(C(=O)/C=C/c2ccc(F)cc2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL571085
Phase Preclinical
Structure Type MOL
InChI Key WZCYSJXPWSPCHO-VMPITWQZSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

302.3
MW (Da)
3.44
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15FO4
MW 302.30
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.23

Activity Summary

IC50 6 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.36 5.135 4400.0 2
RL
CHEMBL2366175
 IC50 5.27 5.27 5400.0 1
MCF7
CHEMBL387
 IC50 5.06 5.06 8800.0 1
Caco-2
CHEMBL614058
 IC50 5.04 5.04 9200.0 1
PC-3
CHEMBL390
 IC50 4.88 4.88 13200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 4400.0 nM 5.36 Antiproliferative activity against human HCT116 cells after 48 hrs by SRB assay 30041135
RL IC50 = 5400.0 nM 5.27 Cytotoxicity against human RL assessed as cell viability after 48 hrs by Hoechst... 28214231
MCF7 IC50 = 8800.0 nM 5.06 Cytotoxicity against human MCF7 assessed as cell viability after 48 hrs by Hoech... 28214231
Caco-2 IC50 = 9200.0 nM 5.04 Cytotoxicity against human Caco2 cells assessed as cell viability after 48 hrs b... 28214231
HCT-116 IC50 = 12400.0 nM 4.91 Cytotoxicity against human HCT116 cells assessed as cell viability after 48 hrs ... 28214231
PC-3 IC50 = 13200.0 nM 4.88 Cytotoxicity against human PC3 cells assessed as cell viability after 48 hrs by ... 28214231

Literature References

PubMed DOI Target Context # Activities
28214231 10.1016/j.bmc.2017.01.049 HCT-116 12
28214231 10.1016/j.bmc.2017.01.049 PC-3 11
28214231 10.1016/j.bmc.2017.01.049 Caco-2 7
28214231 10.1016/j.bmc.2017.01.049 Huh-7 6
28214231 10.1016/j.bmc.2017.01.049 MDA-MB-231 6
28214231 10.1016/j.bmc.2017.01.049 NCI-H727 6
28214231 10.1016/j.bmc.2017.01.049 HaCaT 6
28214231 10.1016/j.bmc.2017.01.049 MCF7 5
28214231 10.1016/j.bmc.2017.01.049 Unchecked 5
28214231 10.1016/j.bmc.2017.01.049 Fibroblast 2
19883086 10.1021/jm901278z Unchecked 1
21112783 10.1016/j.bmcl.2010.10.063 Unchecked 1
21112783 10.1016/j.bmcl.2010.10.063 ADMET 1
28214231 10.1016/j.bmc.2017.01.049 RL 1
30041135 10.1016/j.ejmech.2018.07.037 HCT-116 1

Data from ChEMBL 36 via Core Engine