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Compound Detail

CHEMBL295063

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Cc1cc(NC(=O)C(=O)c2cn(Cc3ccno3)c3ccccc23)sn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL295063
Phase Preclinical
Structure Type MOL
InChI Key ROLCNFHVHZJEKX-UHFFFAOYSA-N
6
Targets
17
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
3.26
ALogP
7
HBA
1
HBD
90.0
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 C18H14N4O3S
MW 366.40
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.95

Activity Summary

IC50 17 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 8.22 8.22 6.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.77 6.4445 17.0 11
NUGC-3
CHEMBL614208
 IC50 7.4 7.4 40.0 1
MES-SA/Dx5
CHEMBL613827
 IC50 6.62 6.345 240.0 2
MCF7
CHEMBL387
 IC50 5.63 5.63 2333.0 1
MCF7S
CHEMBL614328
 IC50 5.58 5.58 2608.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 6.0 nM 8.22 In vitro anticancer activity against murine leukemic P388 cells 12699388
NON-PROTEIN TARGET IC50 = 17.0 nM 7.77 Cytotoxicity against human HONE1 cells assessed as reduction in cell growth afte... -
NON-PROTEIN TARGET IC50 = 27.0 nM 7.57 Cytotoxicity against human NUGC3 cells assessed as reduction in cell growth afte... -
NUGC-3 IC50 = 40.0 nM 7.4 In vitro anticancer activity against human gastric NUGC3 cells 12699388
NON-PROTEIN TARGET IC50 = 64.0 nM 7.19 Cytotoxicity against human HR cells assessed as reduction in cell growth after 7... -
MES-SA/Dx5 IC50 = 240.0 nM 6.62 In vitro anticancer activity against human uterus MES-SA/Dx5 subline (doxorubici... 12699388
NON-PROTEIN TARGET IC50 = 268.0 nM 6.57 Cytotoxicity against human MES-SA cells assessed as reduction in cell growth aft... -
NON-PROTEIN TARGET IC50 = 333.0 nM 6.48 Cytotoxicity against human MES-SA/Dx5 cells assessed as reduction in cell growth... -
NON-PROTEIN TARGET IC50 = 382.0 nM 6.42 Cytotoxicity against human HA22T cells assessed as reduction in cell growth afte... -
NON-PROTEIN TARGET IC50 = 397.0 nM 6.4 Cytotoxicity against human DLD1 cells assessed as reduction in cell growth after... -
NON-PROTEIN TARGET IC50 = 725.0 nM 6.14 Cytotoxicity against human PC3 cells assessed as reduction in cell growth after ... -
MES-SA/Dx5 IC50 = 855.0 nM 6.07 In vitro anticancer activity against human uterus MES-SA cells 12699388
NON-PROTEIN TARGET IC50 = 1668.0 nM 5.78 Cytotoxicity against human A549 cells assessed as reduction in cell growth after... -
MCF7 IC50 = 2333.0 nM 5.63 In vitro anticancer activity against human breast MCF-7/ADR subline (adriamycin-... 12699388
MCF7S IC50 = 2608.0 nM 5.58 In vitro anticancer activity against human breast MCF-7 cells 12699388
NON-PROTEIN TARGET IC50 = 5025.0 nM 5.3 Cytotoxicity against human MCF7 cells assessed as reduction in cell growth after... -
NON-PROTEIN TARGET IC50 = 5410.0 nM 5.27 Cytotoxicity against human MCF7/ADR cells assessed as reduction in cell growth a... -

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