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Compound Detail

CHEMBL5549800

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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)CCCCOCCc1cn(CCCCCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5549800
Phase Preclinical
Structure Type MOL
InChI Key FRIZBCBDNRPCRB-NXVVXOECSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

881.0
MW (Da)
5.42
ALogP
15
HBA
2
HBD
215.8
PSA (Ų)
0.03
QED
3
Ro5 Violations
23
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H52N6O12
MW 880.95
Aromatic Rings 4
Heavy Atoms 64
NP-Likeness -0.54

Activity Summary

IC50 6 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 6.71 6.71 195.0 1
HepG2
CHEMBL395
 IC50 6.62 6.62 242.0 1
MCF7
CHEMBL387
 IC50 6.38 6.38 417.0 1
A549
CHEMBL392
 IC50 6.33 6.33 466.0 1
HeLa
CHEMBL399
 IC50 5.88 5.88 1308.0 1
U-937
CHEMBL612794
 IC50 5.07 5.07 8594.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 195.0 nM 6.71 Antiproliferative activity against human MGC-803 cells incubated for 72 hrs 38171146
HepG2 IC50 = 242.0 nM 6.62 Antiproliferative activity against human HepG2 cells incubated for 72 hrs 38171146
MCF7 IC50 = 417.0 nM 6.38 Antiproliferative activity against human MCF7 cells incubated for 72 hrs 38171146
A549 IC50 = 466.0 nM 6.33 Antiproliferative activity against human A549 cells incubated for 72 hrs 38171146
HeLa IC50 = 1308.0 nM 5.88 Antiproliferative activity against human HeLa cells incubated for 72 hrs 38171146
U-937 IC50 = 8594.0 nM 5.07 Antiproliferative activity against human U-937 cells incubated for 72 hrs 38171146

Literature References

PubMed DOI Target Context # Activities
38171146 10.1016/j.ejmech.2023.116067 MCF7 1
38171146 10.1016/j.ejmech.2023.116067 A549 1
38171146 10.1016/j.ejmech.2023.116067 HepG2 1
38171146 10.1016/j.ejmech.2023.116067 MGC-803 1
38171146 10.1016/j.ejmech.2023.116067 HeLa 1
38171146 10.1016/j.ejmech.2023.116067 U-937 1

Data from ChEMBL 36 via Core Engine