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Compound Detail

CHEMBL326574

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C=CCOc1ccc2c(c1)O/C(=C\c1ccc(C(F)(F)F)cc1)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL326574
Phase Preclinical
Structure Type MOL
InChI Key SBCNYGWDZCNNKM-YVLHZVERSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

346.3
MW (Da)
4.89
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.58
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 C19H13F3O3
MW 346.30
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.60

Activity Summary

IC50 8 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.6 5.8333 250.0 3
K562
CHEMBL385
 IC50 6.6 6.6 250.0 1
HepG2
CHEMBL395
 IC50 6.6 6.6 250.0 1
HL-60
CHEMBL383
 IC50 5.52 5.485 3050.0 2
SGC-7901
CHEMBL614909
 IC50 5.52 5.52 3050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 250.0 nM 6.6 Cytotoxicity against human K562 cells assessed as reduction in cell viability by... 30739824
HT-29 IC50 = 250.0 nM 6.6 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability b... 30739824
HepG2 IC50 = 250.0 nM 6.6 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability b... 30739824
SGC-7901 IC50 = 3050.0 nM 5.52 In vitro anti-cancer activity against SGC-7901 cell 14505641
HT-29 IC50 = 3050.0 nM 5.52 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability 30739824
HL-60 IC50 = 3050.0 nM 5.52 Cytotoxicity against human HL60 cells assessed as reduction in cell viability 30739824
HL-60 IC50 = 3530.0 nM 5.45 Antiproliferative activity against human HL-60 cells assessed as cell growth inh... 33271454
HT-29 IC50 = 4120.0 nM 5.38 Antiproliferative activity against human HT-29 cells assessed as cell growth inh... 33271454

Literature References

PubMed DOI Target Context # Activities
30739824 10.1016/j.ejmech.2019.01.078 HT-29 2
14505641 10.1016/s0960-894x(03)00752-2 SGC-7901 1
30739824 10.1016/j.ejmech.2019.01.078 K562 1
30739824 10.1016/j.ejmech.2019.01.078 HL-60 1
30739824 10.1016/j.ejmech.2019.01.078 HepG2 1
33271454 10.1016/j.bmc.2020.115895 HL-60 1
33271454 10.1016/j.bmc.2020.115895 HT-29 1

Data from ChEMBL 36 via Core Engine