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Compound Detail

CHEMBL4740826

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C=CCn1c(=O)/c(=C/CCC)[nH]c(=O)/c1=C/c1ccccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4740826
Phase Preclinical
Structure Type MOL
InChI Key SVCVYPRJRGVWGE-YACBYWNISA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
1.14
ALogP
4
HBA
1
HBD
64.1
PSA (Ų)
0.81
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 C19H22N2O3
MW 326.40
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.01

Activity Summary

IC50 6 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 5.19 5.19 6400.0 1
K562
CHEMBL385
 IC50 5.07 5.07 8600.0 1
MCF7
CHEMBL387
 IC50 4.96 4.96 11100.0 1
HL-60
CHEMBL383
 IC50 4.69 4.69 20400.0 1
HeLa
CHEMBL399
 IC50 4.67 4.67 21400.0 1
HT-29
CHEMBL384
 IC50 4.54 4.54 28900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 6400.0 nM 5.19 Cytotoxicity against human U-937 cells assessed as reduction in cell viability m... 27318124
K562 IC50 = 8600.0 nM 5.07 Cytotoxicity against human K562 cells assessed as reduction in cell viability me... 27318124
MCF7 IC50 = 11100.0 nM 4.96 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability me... 27318124
HL-60 IC50 = 20400.0 nM 4.69 Cytotoxicity against human HL-60 cells assessed as reduction in cell viability m... 27318124
HeLa IC50 = 21400.0 nM 4.67 Cytotoxicity against human HeLa cells assessed as reduction in cell viability me... 27318124
HT-29 IC50 = 28900.0 nM 4.54 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... 27318124

Literature References

PubMed DOI Target Context # Activities
27318124 10.1016/j.ejmech.2016.06.002 U-937 1
27318124 10.1016/j.ejmech.2016.06.002 K562 1
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