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Compound Detail

CHEMBL562076

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C=CCc1cc(C=O)c(O)c(-c2cc(C=O)c(O)c(CC=C)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL562076
Phase Preclinical
Structure Type MOL
InChI Key KAPUKVNKQYDBHH-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
3.85
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18O4
MW 322.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.84

Activity Summary

IC50 9 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.97 4.97 10700.0 1
HUVEC
CHEMBL613979
 IC50 4.82 4.82 15100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.66 4.5 21700.0 2
A549
CHEMBL392
 IC50 4.52 4.39 30200.0 2
Unchecked
CHEMBL612545
 IC50 4.5 4.5 31400.0 1
K562
CHEMBL385
 IC50 4.49 4.465 32600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 10700.0 nM 4.97 Antiproliferative activity against human HepG2 cells after 24 hrs by MTT assay 21853991
HUVEC IC50 = 15100.0 nM 4.82 Antiproliferative activity against human HUVEC cells after 24 hrs by MTT assay 21853991
NON-PROTEIN TARGET IC50 = 21700.0 nM 4.66 Antiproliferative activity against mouse LL/2 cells after 24 hrs by MTT assay 21853991
A549 IC50 = 30200.0 nM 4.52 Antiproliferative activity against human A549 cells after 24 hrs by MTT assay 21853991
Unchecked IC50 = 31400.0 nM 4.5 Antiproliferative activity against human SPCA1 cells by MTT assay 31278004
K562 IC50 = 32600.0 nM 4.49 Antiproliferative activity against human K562 cells by MTT assay 31278004
K562 IC50 = 36000.0 nM 4.44 Antiproliferative activity against human K562 cells by MTT assay 19589678
NON-PROTEIN TARGET IC50 = 45300.0 nM 4.34 Antiproliferative activity against human SPC-A1 cells by MTT assay 19589678
A549 IC50 = 55000.0 nM 4.26 Antiproliferative activity against human A549 cells by MTT assay 19589678

Literature References

PubMed DOI Target Context # Activities
21853991 10.1021/jm200830u Danio rerio 6
21853991 10.1021/jm200830u HUVEC 6
19589678 10.1016/j.bmcl.2009.06.071 A2780 2
19589678 10.1016/j.bmcl.2009.06.071 K562 1
19589678 10.1016/j.bmcl.2009.06.071 NON-PROTEIN TARGET 1
19589678 10.1016/j.bmcl.2009.06.071 A549 1
21853991 10.1021/jm200830u A549 1
21853991 10.1021/jm200830u HepG2 1
21853991 10.1021/jm200830u NON-PROTEIN TARGET 1
31278004 10.1016/j.bmc.2019.06.042 No relevant target 1
31278004 10.1016/j.bmc.2019.06.042 A549 1
31278004 10.1016/j.bmc.2019.06.042 K562 1
31278004 10.1016/j.bmc.2019.06.042 Unchecked 1

Data from ChEMBL 36 via Core Engine