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Compound Detail

CHEMBL46222

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Cc1cc(Cn2cc(C(=O)C(=O)Nc3ccc4ncccc4c3)c3ccccc32)on1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL46222
Phase Preclinical
Structure Type MOL
InChI Key BTOQKLFDMZFTQR-UHFFFAOYSA-N
7
Targets
15
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
4.36
ALogP
6
HBA
1
HBD
90.0
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 C24H18N4O3
MW 410.43
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.90

Activity Summary

IC50 15 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 8.52 8.52 3.0 1
MES-SA/Dx5
CHEMBL613827
 IC50 7.5 7.315 32.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.47 6.575 34.0 8
MCF7S
CHEMBL614328
 IC50 7.04 7.04 92.0 1
MCF7
CHEMBL387
 IC50 7.02 7.02 95.0 1
NUGC-3
CHEMBL614208
 IC50 6.58 6.58 262.0 1
HepG2
CHEMBL395
 IC50 5.74 5.74 1837.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 3.0 nM 8.52 In vitro anticancer activity against murine leukemic P388 cells 12699388
MES-SA/Dx5 IC50 = 32.0 nM 7.5 In vitro anticancer activity against human uterus MES-SA/Dx5 subline (doxorubici... 12699388
NON-PROTEIN TARGET IC50 = 34.0 nM 7.47 Cytotoxicity against human HONE1 cells assessed as reduction in cell growth afte... -
MES-SA/Dx5 IC50 = 74.0 nM 7.13 In vitro anticancer activity against human uterus MES-SA cells 12699388
MCF7S IC50 = 92.0 nM 7.04 In vitro anticancer activity against human breast MCF-7 cells 12699388
MCF7 IC50 = 95.0 nM 7.02 In vitro anticancer activity against human breast MCF-7/ADR subline (adriamycin-... 12699388
NON-PROTEIN TARGET IC50 = 115.0 nM 6.94 Cytotoxicity against human HA22T cells assessed as reduction in cell growth afte... -
NUGC-3 IC50 = 262.0 nM 6.58 In vitro anticancer activity against human gastric NUGC3 cells 12699388
NON-PROTEIN TARGET IC50 = 262.0 nM 6.58 Cytotoxicity against human NUGC3 cells assessed as reduction in cell growth afte... -
NON-PROTEIN TARGET IC50 = 294.0 nM 6.53 Cytotoxicity against human HR cells assessed as reduction in cell growth after 7... -
NON-PROTEIN TARGET IC50 = 300.0 nM 6.52 Cytotoxicity against human MCF7/ADR cells assessed as reduction in cell growth a... -
NON-PROTEIN TARGET IC50 = 613.0 nM 6.21 Cytotoxicity against human HepG2 cells assessed as reduction in cell growth afte... -
NON-PROTEIN TARGET IC50 = 658.0 nM 6.18 Cytotoxicity against human DLD1 cells assessed as reduction in cell growth after... -
NON-PROTEIN TARGET IC50 = 678.0 nM 6.17 Cytotoxicity against human MCF7 cells assessed as reduction in cell growth after... -
HepG2 IC50 = 1837.0 nM 5.74 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