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Compound Detail

CHEMBL416387

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CC(C)=CCC(OC(=O)c1ccc2ccccc2c1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL416387
Phase Preclinical
Structure Type MOL
InChI Key HBPDRSMVJOWMOP-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
5.14
ALogP
6
HBA
2
HBD
100.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22O6
MW 442.47
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 1.34

Activity Summary

IC50 5 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.51 4.51 31000.0 1
SGC-7901
CHEMBL614909
 IC50 4.31 4.31 49000.0 1
Bel-7402
CHEMBL614279
 IC50 4.17 4.17 67000.0 1
MCF7
CHEMBL387
 IC50 4.03 4.03 93000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 31000.0 nM 4.51 Tested in vitro for inhibitory effect on the growth of K-562 cell line 11992780
SGC-7901 IC50 = 49000.0 nM 4.31 Tested in vitro for inhibitory effect on the growth of human gastric carcinoma S... 11992780
Bel-7402 IC50 = 67000.0 nM 4.17 Tested in vitro for inhibitory effect on the growth of BEL -7402 cell line 11992780
MCF7 IC50 = 93000.0 nM 4.03 Tested in vitro for inhibitory effect on the growth of MCF-7 cell line 11992780

Literature References

PubMed DOI Target Context # Activities
11992780 10.1016/s0960-894x(02)00158-0 A549 2
11992780 10.1016/s0960-894x(02)00158-0 P388 1
11992780 10.1016/s0960-894x(02)00158-0 HL-60 1
11992780 10.1016/s0960-894x(02)00158-0 K562 1
11992780 10.1016/s0960-894x(02)00158-0 SGC-7901 1
11992780 10.1016/s0960-894x(02)00158-0 Bel-7402 1
11992780 10.1016/s0960-894x(02)00158-0 MCF7 1
11992780 10.1016/s0960-894x(02)00158-0 WI-38 1

Data from ChEMBL 36 via Core Engine