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Compound Detail

CHEMBL5439875

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O=C1CCC(N2C(=O)c3cccc(NCCCCCCOC(=O)c4nn(Cc5ccc(Cl)cc5Cl)c5ccccc45)c3C2=O)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5439875
Phase Preclinical
Structure Type MOL
InChI Key AEOWDXGFMAAOBR-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

676.6
MW (Da)
5.62
ALogP
9
HBA
2
HBD
139.7
PSA (Ų)
0.11
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H31Cl2N5O6
MW 676.56
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -1.02

Activity Summary

IC50 5 meas. best 4.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HGC-27
CHEMBL1075463
 IC50 4.67 4.67 21120.0 1
4T1
CHEMBL612589
 IC50 4.55 4.55 28290.0 1
MCF7
CHEMBL387
 IC50 4.49 4.49 32530.0 1
786-0
CHEMBL613102
 IC50 4.47 4.47 33890.0 1
PANC-1
CHEMBL614139
 IC50 4.4 4.4 39520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HGC-27 IC50 = 21120.0 nM 4.67 Antiproliferative activity against human HGC-27 cells assessed as cell growth in... 37376788
4T1 IC50 = 28290.0 nM 4.55 Antiproliferative activity against mouse 4T1 cells assessed as cell growth inhib... 37376788
MCF7 IC50 = 32530.0 nM 4.49 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 37376788
786-0 IC50 = 33890.0 nM 4.47 Antiproliferative activity against human 786-0 cells assessed as cell growth inh... 37376788
PANC-1 IC50 = 39520.0 nM 4.4 Antiproliferative activity against human PANC-1 cells assessed as cell growth in... 37376788

Literature References

PubMed DOI Target Context # Activities
37376788 10.1021/acs.jmedchem.3c00118 786-0 1
37376788 10.1021/acs.jmedchem.3c00118 4T1 1
37376788 10.1021/acs.jmedchem.3c00118 PANC-1 1
37376788 10.1021/acs.jmedchem.3c00118 HGC-27 1
37376788 10.1021/acs.jmedchem.3c00118 MCF7 1
37376788 10.1021/acs.jmedchem.3c00118 Hexokinase-2 1

Data from ChEMBL 36 via Core Engine