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Compound Detail

CHEMBL4751362

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Cc1cc(NC2=NC(=O)/C(=C\c3c4ccccc4cc4ccccc34)S2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4751362
Phase Preclinical
Structure Type MOL
InChI Key BEJMCFWWVSSWOF-XDHOZWIPSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
5.37
ALogP
5
HBA
1
HBD
67.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H15N3O2S
MW 385.45
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.43

Activity Summary

IC50 10 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.27 7.27 54.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.06 7.06 87.0 1
DNA topoisomerase 2-beta
CHEMBL3396
 IC50 6.89 6.89 130.0 1
Casein kinase II subunit alpha
CHEMBL3629
 IC50 6.77 6.77 171.0 1
Tubulin
CHEMBL2095182
 IC50 5.44 5.44 3610.0 1
MCF7
CHEMBL387
 IC50 5.2 5.2 6380.0 1
HepG2
CHEMBL395
 IC50 5.16 5.16 6860.0 1
HCT-116
CHEMBL394
 IC50 5.11 5.11 7720.0 1
WI-38
CHEMBL614391
 IC50 4.41 4.41 38640.0 1
WISH
CHEMBL612811
 IC50 4.27 4.27 53190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 54.0 nM 7.27 Inhibition of EGFR-TK (unknown origin) relative to control 33065442
Vascular endothelial growth factor receptor 2 IC50 = 87.0 nM 7.06 Inhibition of VEGFR-2 (unknown origin) relative to control 33065442
DNA topoisomerase 2-beta IC50 = 130.0 nM 6.89 Inhibition of Topoisomerase II beta (unknown origin) relative to control 33065442
Casein kinase II subunit alpha IC50 = 171.0 nM 6.77 Inhibition of CK2 alpha (unknown origin) relative to control 33065442
Tubulin IC50 = 3610.0 nM 5.44 Inhibition of tubulin polymerization (unknown origin) relative to control 33065442
MCF7 IC50 = 6380.0 nM 5.2 Antitumor activity against human MCF7 cells assessed as inhibition of cell viabi... 33065442
HepG2 IC50 = 6860.0 nM 5.16 Antitumor activity against human HepG2 cells assessed as inhibition of cell viab... 33065442
HCT-116 IC50 = 7720.0 nM 5.11 Antitumor activity against human HCT-116 cells assessed as inhibition of cell vi... 33065442
WI-38 IC50 = 38640.0 nM 4.41 Cytotoxicity against human WI38 cells assessed as reduction in cell viability by... 33065442
WISH IC50 = 53190.0 nM 4.27 Cytotoxicity against human WISH cells assessed as reduction in cell viability by... 33065442

Literature References

PubMed DOI Target Context # Activities
33065442 10.1016/j.bmc.2020.115674 HCT-116 13
33065442 10.1016/j.bmc.2020.115674 MCF7 13
33065442 10.1016/j.bmc.2020.115674 HepG2 13
33065442 10.1016/j.bmc.2020.115674 Tubulin 2
33065442 10.1016/j.bmc.2020.115674 Casein kinase II subunit alpha 2
33065442 10.1016/j.bmc.2020.115674 DNA topoisomerase 2-beta 2
33065442 10.1016/j.bmc.2020.115674 Vascular endothelial growth factor receptor 2 2
33065442 10.1016/j.bmc.2020.115674 Epidermal growth factor receptor 2
33065442 10.1016/j.bmc.2020.115674 WI-38 1
33065442 10.1016/j.bmc.2020.115674 WISH 1

Data from ChEMBL 36 via Core Engine