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Compound Detail

CHEMBL28446

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

Basic Information

ChEMBL ID CHEMBL28446
Phase Preclinical
Structure Type MOL
InChI Key DJRBQYQOLYGEOI-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
4.89
ALogP
6
HBA
2
HBD
100.9
PSA (Ų)
0.26
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30O6
MW 414.50
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 1.87

Activity Summary

IC50 10 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bel-7402
CHEMBL614279
 IC50 9.77 9.77 0.2 2
SGC-7901
CHEMBL614909
 IC50 9.0 9.0 1.0 2
A549
CHEMBL392
 IC50 7.8 7.8 16.0 2
K562
CHEMBL385
 IC50 4.75 4.75 18000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bel-7402 IC50 = 0.17 nM 9.77 Tested in vitro for inhibitory effect on the growth of BEL -7402 cell line 11992780
Bel-7402 IC50 = 0.17 nM 9.77 Cytotoxicity against human Bel-7402 cells assessed as cell growth inhibition by ... 35367708
SGC-7901 IC50 = 1.0 nM 9.0 Tested in vitro for inhibitory effect on the growth of human gastric carcinoma S... 11992780
SGC-7901 IC50 = 1.0 nM 9.0 Cytotoxicity against human SGC-7901 cells assessed as cell growth inhibition by ... 35367708
A549 IC50 = 16.0 nM 7.8 Tested in vitro for inhibitory effect on the growth of human A-549 cancer cell l... 11992780
A549 IC50 = 16.0 nM 7.8 Cytotoxicity against human A549 cells assessed as cell growth inhibition by MTT ... 35367708
K562 IC50 = 18000.0 nM 4.75 Tested in vitro for inhibitory effect on the growth of K-562 cell line 11992780
K562 IC50 = 18000.0 nM 4.75 Cytotoxicity against human K562 cells assessed as cell growth inhibition by MTT ... 35367708

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
35367708 10.1016/j.ejmech.2022.114314 K562 1
35367708 10.1016/j.ejmech.2022.114314 A549 1
35367708 10.1016/j.ejmech.2022.114314 SGC-7901 1
35367708 10.1016/j.ejmech.2022.114314 Bel-7402 1
35367708 10.1016/j.ejmech.2022.114314 MCF7 1

Data from ChEMBL 36 via Core Engine