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Compound Detail

CHEMBL5563040

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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCC1=CC(CCCCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)N=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5563040
Phase Preclinical
Structure Type MOL
InChI Key DEYQKMTYPMCAGM-SEYXRHQNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

751.8
MW (Da)
5.59
ALogP
12
HBA
2
HBD
183.5
PSA (Ų)
0.11
QED
3
Ro5 Violations
16
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H41N5O10
MW 751.79
Aromatic Rings 3
Heavy Atoms 55
NP-Likeness -0.19

Activity Summary

IC50 2 meas. best 5.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 5.79 5.79 1622.0 1
MCF7
CHEMBL387
 IC50 5.39 5.39 4060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 1622.0 nM 5.79 Antiproliferative activity against human U-937 cells incubated for 72 hrs 38171146
MCF7 IC50 = 4060.0 nM 5.39 Antiproliferative activity against human MCF7 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