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Compound Detail

CHEMBL412438

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Cc1cc(NC(=O)C(=O)c2cn(Cc3ccoc3)c3ccccc23)sn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL412438
Phase Preclinical
Structure Type MOL
InChI Key VGBPVJRZJYQYNF-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.87
ALogP
6
HBA
1
HBD
77.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15N3O3S
MW 365.41
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.34

Activity Summary

IC50 7 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 8.0 8.0 10.0 1
MES-SA/Dx5
CHEMBL613827
 IC50 6.5 6.345 314.0 2
NUGC-3
CHEMBL614208
 IC50 6.28 6.28 524.0 1
MCF7
CHEMBL387
 IC50 6.06 6.06 879.0 1
MCF7S
CHEMBL614328
 IC50 6.02 6.02 957.0 1
HepG2
CHEMBL395
 IC50 5.22 5.22 5962.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 10.0 nM 8.0 In vitro anticancer activity against murine leukemic P388 cells 12699388
MES-SA/Dx5 IC50 = 314.0 nM 6.5 In vitro anticancer activity against human uterus MES-SA/Dx5 subline (doxorubici... 12699388
NUGC-3 IC50 = 524.0 nM 6.28 In vitro anticancer activity against human gastric NUGC3 cells 12699388
MES-SA/Dx5 IC50 = 652.0 nM 6.19 In vitro anticancer activity against human uterus MES-SA cells 12699388
MCF7 IC50 = 879.0 nM 6.06 In vitro anticancer activity against human breast MCF-7/ADR subline (adriamycin-... 12699388
MCF7S IC50 = 957.0 nM 6.02 In vitro anticancer activity against human breast MCF-7 cells 12699388
HepG2 IC50 = 5962.0 nM 5.22 In vitro anticancer activity against human hepatocellular HepG2 cells 12699388

Literature References

PubMed DOI Target Context # Activities
12699388 10.1021/jm020471r MES-SA/Dx5 2
12699388 10.1021/jm020471r No relevant target 1
12699388 10.1021/jm020471r NUGC-3 1
12699388 10.1021/jm020471r HepG2 1
12699388 10.1021/jm020471r MCF7S 1
12699388 10.1021/jm020471r MCF7 1
12699388 10.1021/jm020471r P388 1

Data from ChEMBL 36 via Core Engine