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Compound Detail

CHEMBL295137

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O=C(Nc1ccc2ncccc2c1)C(=O)c1cn(Cc2cscn2)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL295137
Phase Preclinical
Structure Type MOL
InChI Key AVEHSQSXGIIMKF-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
4.52
ALogP
6
HBA
1
HBD
76.9
PSA (Ų)
0.34
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 C23H16N4O2S
MW 412.47
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -2.02

Activity Summary

IC50 13 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 8.05 8.05 9.0 1
MES-SA/Dx5
CHEMBL613827
 IC50 6.55 6.505 280.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.42 6.1643 380.0 7
MCF7
CHEMBL387
 IC50 6.31 6.31 486.0 1
NUGC-3
CHEMBL614208
 IC50 6.3 6.3 503.0 1
MCF7S
CHEMBL614328
 IC50 5.51 5.51 3085.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 9.0 nM 8.05 In vitro anticancer activity against murine leukemic P388 cells 12699388
MES-SA/Dx5 IC50 = 280.0 nM 6.55 In vitro anticancer activity against human uterus MES-SA/Dx5 subline (doxorubici... 12699388
MES-SA/Dx5 IC50 = 347.0 nM 6.46 In vitro anticancer activity against human uterus MES-SA cells 12699388
NON-PROTEIN TARGET IC50 = 380.0 nM 6.42 Cytotoxicity against human HONE1 cells assessed as reduction in cell growth afte... -
NON-PROTEIN TARGET IC50 = 458.0 nM 6.34 Cytotoxicity against human NUGC3 cells assessed as reduction in cell growth afte... -
NON-PROTEIN TARGET IC50 = 469.0 nM 6.33 Cytotoxicity against human HA22T cells assessed as reduction in cell growth afte... -
MCF7 IC50 = 486.0 nM 6.31 In vitro anticancer activity against human breast MCF-7/ADR subline (adriamycin-... 12699388
NUGC-3 IC50 = 503.0 nM 6.3 In vitro anticancer activity against human gastric NUGC3 cells 12699388
NON-PROTEIN TARGET IC50 = 595.0 nM 6.22 Cytotoxicity against human MCF7/ADR cells assessed as reduction in cell growth a... -
NON-PROTEIN TARGET IC50 = 721.0 nM 6.14 Cytotoxicity against human HR cells assessed as reduction in cell growth after 7... -
NON-PROTEIN TARGET IC50 = 1318.0 nM 5.88 Cytotoxicity against human MCF7 cells assessed as reduction in cell growth after... -
NON-PROTEIN TARGET IC50 = 1501.0 nM 5.82 Cytotoxicity against human DLD1 cells assessed as reduction in cell growth after... -
MCF7S IC50 = 3085.0 nM 5.51 In vitro anticancer activity against human breast MCF-7 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