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Compound Detail

CHEMBL4101494

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COc1ccc(OC)c(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccncc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4101494
Phase Preclinical
Structure Type MOL
InChI Key BDEKQSVBYXHMGE-CSKARUKUSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
4.85
ALogP
6
HBA
0
HBD
66.2
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21N3O3
MW 411.46
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.16

Activity Summary

IC50 8 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.05 6.05 900.0 1
MCF7
CHEMBL387
 IC50 5.85 5.85 1400.0 1
Mahlavu
CHEMBL4296473
 IC50 5.8 5.8 1600.0 1
Huh-7
CHEMBL614039
 IC50 5.77 5.77 1700.0 1
SNU-475
CHEMBL1075586
 IC50 5.7 5.7 2000.0 1
MCF-12A
CHEMBL614322
 IC50 5.52 5.52 3000.0 1
MRC5
CHEMBL614181
 IC50 5.51 5.51 3100.0 1
HepG2
CHEMBL395
 IC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 900.0 nM 6.05 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 28219046
MCF7 IC50 = 1400.0 nM 5.85 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 28219046
Mahlavu IC50 = 1600.0 nM 5.8 Cytotoxicity against human Mahlavu cells assessed as growth inhibition after 72 ... 28219046
Huh-7 IC50 = 1700.0 nM 5.77 Cytotoxicity against human HuH7 cells assessed as growth inhibition after 72 hrs... 28219046
SNU-475 IC50 = 2000.0 nM 5.7 Cytotoxicity against human SNU475 cells assessed as growth inhibition after 72 h... 28219046
MCF-12A IC50 = 3000.0 nM 5.52 Cytotoxicity against human MCF12A cells assessed as growth inhibition after 72 h... 28219046
MRC5 IC50 = 3100.0 nM 5.51 Cytotoxicity against human MRC5 cells assessed as growth inhibition after 72 hrs... 28219046
HepG2 IC50 = 4800.0 nM 5.32 Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr... 28219046

Literature References

PubMed DOI Target Context # Activities
28219046 10.1016/j.ejmech.2017.02.002 HepG2 10
28219046 10.1016/j.ejmech.2017.02.002 SNU-475 9
28219046 10.1016/j.ejmech.2017.02.002 Huh-7 2
28219046 10.1016/j.ejmech.2017.02.002 Mahlavu 2
28219046 10.1016/j.ejmech.2017.02.002 Retinoblastoma-associated protein 2
28219046 10.1016/j.ejmech.2017.02.002 MCF7 1
28219046 10.1016/j.ejmech.2017.02.002 HCT-116 1
28219046 10.1016/j.ejmech.2017.02.002 Unchecked 1
28219046 10.1016/j.ejmech.2017.02.002 MCF-12A 1
28219046 10.1016/j.ejmech.2017.02.002 MRC5 1
28219046 10.1016/j.ejmech.2017.02.002 G2/mitotic-specific cyclin-B1 1

Data from ChEMBL 36 via Core Engine