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Compound Detail

CHEMBL5274508

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COc1cc(/C=N/NC(=O)c2cn(Cc3ccccc3)c3ccccc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5274508
Phase Preclinical
Structure Type MOL
InChI Key YBBRRHQJMYFUCY-JFLMPSFJSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
4.48
ALogP
6
HBA
1
HBD
74.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25N3O4
MW 443.50
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.22

Activity Summary

IC50 10 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 9.2 7.7 0.6 2
A549
CHEMBL392
 IC50 7.1 7.1 80.0 2
MCF7
CHEMBL387
 IC50 6.19 6.19 640.0 1
Tubulin
CHEMBL2095182
 IC50 5.29 5.29 5150.0 1
HeLa
CHEMBL399
 IC50 5.23 5.23 5890.0 2
HT-29
CHEMBL384
 IC50 4.85 4.85 14200.0 1
Unchecked
CHEMBL612545
 IC50 4.45 4.45 35600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 0.63 nM 9.2 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 38107170
A549 IC50 = 80.0 nM 7.1 Cytotoxicity against human A549 cells assessed as inhibition of cell growth 34995858
A549 IC50 = 80.0 nM 7.1 Antiproliferative activity against human A549 cells assessed as cell growth inhi... 38107170
HepG2 IC50 = 630.0 nM 6.2 Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth 34995858
MCF7 IC50 = 640.0 nM 6.19 Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth 34995858
Tubulin IC50 = 5150.0 nM 5.29 Inhibition of tubulin polymerization (unknown origin) 34995858
HeLa IC50 = 5890.0 nM 5.23 Cytotoxicity against human HeLa cells assessed as inhibition of cell growth 34995858
HeLa IC50 = 5890.0 nM 5.23 Cytotoxicity against human HeLa cells assessed as reduction in cell viability 38107170
HT-29 IC50 = 14200.0 nM 4.85 Cytotoxicity against human HT-29 cells assessed as inhibition of cell growth 34995858
Unchecked IC50 = 35600.0 nM 4.45 Cytotoxicity against human SSC-4 cells assessed as inhibition of cell growth 34995858

Literature References

PubMed DOI Target Context # Activities
34995858 10.1016/j.bmc.2021.116597 Tubulin 1
34995858 10.1016/j.bmc.2021.116597 MCF7 1
34995858 10.1016/j.bmc.2021.116597 HT-29 1
34995858 10.1016/j.bmc.2021.116597 A549 1
34995858 10.1016/j.bmc.2021.116597 HeLa 1
34995858 10.1016/j.bmc.2021.116597 HepG2 1
34995858 10.1016/j.bmc.2021.116597 Unchecked 1
38107170 10.1039/d3md00560g A549 1
38107170 10.1039/d3md00560g HeLa 1
38107170 10.1039/d3md00560g HepG2 1

Data from ChEMBL 36 via Core Engine