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Compound Detail

CHEMBL4787043

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

Basic Information

ChEMBL ID CHEMBL4787043
Phase Preclinical
Structure Type MOL
InChI Key GLLOUWLLDAKZPK-MJZIEMGNSA-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 0.02

Activity Summary

IC50 8 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.3 6.3 500.0 1
U-937
CHEMBL612794
 IC50 6.05 6.05 900.0 1
K562
CHEMBL385
 IC50 5.85 5.85 1400.0 1
HeLa
CHEMBL399
 IC50 5.62 5.62 2400.0 1
MCF7
CHEMBL387
 IC50 5.51 5.51 3100.0 1
HT-29
CHEMBL384
 IC50 5.48 5.48 3300.0 1
A549
CHEMBL392
 IC50 5.4 5.4 4000.0 1
DU-145
CHEMBL613508
 IC50 5.37 5.37 4300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 500.0 nM 6.3 Cytotoxicity against human HL-60 cells assessed as reduction in cell viability m... 27318124
U-937 IC50 = 900.0 nM 6.05 Cytotoxicity against human U-937 cells assessed as reduction in cell viability m... 27318124
K562 IC50 = 1400.0 nM 5.85 Cytotoxicity against human K562 cells assessed as reduction in cell viability me... 27318124
HeLa IC50 = 2400.0 nM 5.62 Cytotoxicity against human HeLa cells assessed as reduction in cell viability me... 27318124
MCF7 IC50 = 3100.0 nM 5.51 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability me... 27318124
HT-29 IC50 = 3300.0 nM 5.48 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... 27318124
A549 IC50 = 4000.0 nM 5.4 Cytotoxicity against human A549 cells assessed as reduction in cell viability me... 27318124
DU-145 IC50 = 4300.0 nM 5.37 Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ... 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