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Compound Detail

CHEMBL4799044

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C=CCn1c(=O)/c(=C/CCCC)[nH]c(=O)/c1=C/c1ccc(OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4799044
Phase Preclinical
Structure Type MOL
InChI Key KTWKSEYIECPMIC-XDORWZGFSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
1.53
ALogP
4
HBA
1
HBD
64.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N2O3
MW 340.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.19

Activity Summary

IC50 8 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 6.44 6.44 360.0 1
K562
CHEMBL385
 IC50 6.22 6.22 600.0 1
HL-60
CHEMBL383
 IC50 6.05 6.05 900.0 1
HeLa
CHEMBL399
 IC50 6.05 6.05 900.0 1
HT-29
CHEMBL384
 IC50 5.92 5.92 1200.0 1
A549
CHEMBL392
 IC50 5.77 5.77 1700.0 1
DU-145
CHEMBL613508
 IC50 5.77 5.77 1700.0 1
MCF7
CHEMBL387
 IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 360.0 nM 6.44 Cytotoxicity against human U-937 cells assessed as reduction in cell viability m... 27318124
K562 IC50 = 600.0 nM 6.22 Cytotoxicity against human K562 cells assessed as reduction in cell viability me... 27318124
HL-60 IC50 = 900.0 nM 6.05 Cytotoxicity against human HL-60 cells assessed as reduction in cell viability m... 27318124
HeLa IC50 = 900.0 nM 6.05 Cytotoxicity against human HeLa cells assessed as reduction in cell viability me... 27318124
HT-29 IC50 = 1200.0 nM 5.92 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... 27318124
A549 IC50 = 1700.0 nM 5.77 Cytotoxicity against human A549 cells assessed as reduction in cell viability me... 27318124
DU-145 IC50 = 1700.0 nM 5.77 Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ... 27318124
MCF7 IC50 = 1900.0 nM 5.72 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability me... 27318124

Literature References

PubMed DOI Target Context # Activities
27318124 10.1016/j.ejmech.2016.06.002 U-937 40
27318124 10.1016/j.ejmech.2016.06.002 K562 12
27318124 10.1016/j.ejmech.2016.06.002 HL-60 1
27318124 10.1016/j.ejmech.2016.06.002 A549 1
27318124 10.1016/j.ejmech.2016.06.002 MCF7 1
27318124 10.1016/j.ejmech.2016.06.002 HeLa 1
27318124 10.1016/j.ejmech.2016.06.002 DU-145 1
27318124 10.1016/j.ejmech.2016.06.002 HT-29 1

Data from ChEMBL 36 via Core Engine