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Compound Detail

CHEMBL570770

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C=CCc1ccc(O)c(-c2cc(C=O)c(O)c(CC=C)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL570770
Phase Preclinical
Structure Type MOL
InChI Key FNYGVHUZALWIAN-UHFFFAOYSA-N
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
4.03
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18O3
MW 294.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.98

Activity Summary

IC50 14 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.94 4.8567 11600.0 3
A2780
CHEMBL614004
 IC50 4.78 4.7267 16700.0 3
HepG2
CHEMBL395
 IC50 4.7 4.7 20200.0 1
Unchecked
CHEMBL612545
 IC50 4.64 4.5233 22800.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.59 4.59 25500.0 1
A549
CHEMBL392
 IC50 4.47 4.3867 34100.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 11600.0 nM 4.94 Antiproliferative activity against human K562 cells after 24 hrs by MTT assay 31278004
K562 IC50 = 11900.0 nM 4.92 Antiproliferative activity against human K562 cells by MTT assay 19589678
A2780 IC50 = 16700.0 nM 4.78 Antiproliferative activity against cisplatin-sensitive human A2780 cells by MTT ... 19589678
A2780 IC50 = 17800.0 nM 4.75 Antiproliferative activity against human A2780 cells after 24 hrs by MTT assay 31278004
K562 IC50 = 19700.0 nM 4.71 Antiproliferative activity against human K562 cells by MTT assay 31278004
HepG2 IC50 = 20200.0 nM 4.7 Antiproliferative activity against human HepG2 cells after 24 hrs by MTT assay 31278004
A2780 IC50 = 22400.0 nM 4.65 Antiproliferative activity against cisplatin-resistant human A2780 cells by MTT ... 19589678
Unchecked IC50 = 22800.0 nM 4.64 Antiproliferative activity against human SPCA1 cells by MTT assay 31278004
NON-PROTEIN TARGET IC50 = 25500.0 nM 4.59 Antiproliferative activity against human SPC-A1 cells by MTT assay 19589678
Unchecked IC50 = 31300.0 nM 4.5 Antiproliferative activity against human LL/2 cells after 24 hrs by MTT assay 31278004
A549 IC50 = 34100.0 nM 4.47 Antiproliferative activity against human A549 cells after 24 hrs by MTT assay 31278004
Unchecked IC50 = 37300.0 nM 4.43 Antiproliferative activity against human SPCA1 cells after 24 hrs by MTT assay 31278004
A549 IC50 = 41800.0 nM 4.38 Antiproliferative activity against human A549 cells by MTT assay 19589678
A549 IC50 = 49000.0 nM 4.31 Antiproliferative activity against human A549 cells by MTT assay 31278004

Literature References

PubMed DOI Target Context # Activities
31278004 10.1016/j.bmc.2019.06.042 Unchecked 3
19589678 10.1016/j.bmcl.2009.06.071 A2780 2
31278004 10.1016/j.bmc.2019.06.042 A549 2
31278004 10.1016/j.bmc.2019.06.042 K562 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
31278004 10.1016/j.bmc.2019.06.042 HepG2 1
31278004 10.1016/j.bmc.2019.06.042 A2780 1
31278004 10.1016/j.bmc.2019.06.042 No relevant target 1

Data from ChEMBL 36 via Core Engine