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Compound Detail

CHEMBL4546434

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COc1cc(-c2n[nH]cc2-c2ccc(OC(F)(F)F)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4546434
Phase Preclinical
Structure Type MOL
InChI Key OATUUKPJWNQKMD-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
4.67
ALogP
5
HBA
1
HBD
65.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17F3N2O4
MW 394.35
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.72

Activity Summary

IC50 8 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-1080
CHEMBL614580
 IC50 5.87 5.87 1340.0 1
SGC-7901
CHEMBL614909
 IC50 5.87 5.87 1340.0 1
HL-60
CHEMBL383
 IC50 5.76 5.76 1748.0 1
HT-29
CHEMBL384
 IC50 5.62 5.62 2416.0 1
SEM
CHEMBL4296493
 IC50 5.61 5.61 2470.0 1
KB
CHEMBL398
 IC50 5.54 5.54 2870.0 1
HeLa
CHEMBL399
 IC50 5.47 5.47 3376.0 1
MDA-MB-231
CHEMBL400
 IC50 5.24 5.24 5740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SGC-7901 IC50 = 1340.0 nM 5.87 Antiproliferative activity against human SGC7901 cells measured after 72 hrs by ... 30901597
HT-1080 IC50 = 1340.0 nM 5.87 Antiproliferative activity against human HT1080 cells measured after 72 hrs by M... 30901597
HL-60 IC50 = 1748.0 nM 5.76 Antiproliferative activity against human HL60 cells assessed as inhibition of ce... 31400707
HT-29 IC50 = 2416.0 nM 5.62 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 31400707
SEM IC50 = 2470.0 nM 5.61 Antiproliferative activity against human SEM cells assessed as inhibition of cel... 31400707
KB IC50 = 2870.0 nM 5.54 Antiproliferative activity against human KB cells measured after 72 hrs by MTT a... 30901597
HeLa IC50 = 3376.0 nM 5.47 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 31400707
MDA-MB-231 IC50 = 5740.0 nM 5.24 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 31400707

Literature References

PubMed DOI Target Context # Activities
30901597 10.1016/j.ejmech.2019.02.049 SGC-7901 1
30901597 10.1016/j.ejmech.2019.02.049 KB 1
30901597 10.1016/j.ejmech.2019.02.049 HT-1080 1
31400707 10.1016/j.ejmech.2019.111577 HeLa 1
31400707 10.1016/j.ejmech.2019.111577 HT-29 1
31400707 10.1016/j.ejmech.2019.111577 MCF7 1
31400707 10.1016/j.ejmech.2019.111577 MDA-MB-231 1
31400707 10.1016/j.ejmech.2019.111577 HL-60 1
31400707 10.1016/j.ejmech.2019.111577 SEM 1

Data from ChEMBL 36 via Core Engine