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Compound Detail

CHEMBL4793572

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CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cn(C)c(C(=O)NCCC(=O)Nc5cn(C)c(C(=O)Nc6cn(C)c(C(=O)NCC[C@@H](N)C(=O)Nc7cc(C(=O)Nc8cc(C(=O)NC[C@@H](O)CC(=O)Nc9cc(C(=O)Nc%10cn(C)c(C(=O)Nc%11cc(C(=O)Nc%12cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c%12)n(C)c%11)n%10)n(C)c9)n(C)c8)n(C)c7)n6)n5)n4)n(C)c3)n2)n1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4793572
Phase Preclinical
Structure Type MOL
InChI Key OEALSNYMNYYNMP-QQXZZZDISA-N
Parent Compound CHEMBL4803960
Active Moiety CHEMBL4803960
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

1959.0
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C87H109Cl2N37O18
MW 2031.98

Activity Summary

IC50 4 meas. best 5.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SGC-7901
CHEMBL614909
 IC50 5.53 5.53 2960.0 1
A549
CHEMBL392
 IC50 5.22 5.22 5970.0 1
MKN-45
CHEMBL614354
 IC50 5.13 5.13 7410.0 1
Bel-7402
CHEMBL614279
 IC50 4.95 4.95 11190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SGC-7901 IC50 = 2960.0 nM 5.53 Antiproliferative activity against human SGC7901 cells assessed as reduction in ... 32866755
A549 IC50 = 5970.0 nM 5.22 Antiproliferative activity against human A549 cells assessed as reduction in cel... 32866755
MKN-45 IC50 = 7410.0 nM 5.13 Antiproliferative activity against human MKN-45 cells assessed as reduction in c... 32866755
Bel-7402 IC50 = 11190.0 nM 4.95 Antiproliferative activity against human Bel-7402 cells assessed as reduction in... 32866755

Literature References

PubMed DOI Target Context # Activities
32866755 10.1016/j.ejmech.2020.112704 SGC-7901 13
32866755 10.1016/j.ejmech.2020.112704 A549 12
32866755 10.1016/j.ejmech.2020.112704 Unchecked 6
32866755 10.1016/j.ejmech.2020.112704 dsDNA 2
32866755 10.1016/j.ejmech.2020.112704 Bel-7402 1
32866755 10.1016/j.ejmech.2020.112704 MKN-45 1
32866755 10.1016/j.ejmech.2020.112704 GISTT1 1
32866755 10.1016/j.ejmech.2020.112704 ADMET 1

Data from ChEMBL 36 via Core Engine