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Compound Detail

CHEMBL4780284

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COc1cccc(/C=N/NC(=O)c2cc3cc(Nc4cc(C)nc5c(OC)cccc45)ccc3[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4780284
Phase Preclinical
Structure Type MOL
InChI Key DGVHIGVZKLDOMO-MUFRIFMGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

479.5
MW (Da)
5.55
ALogP
6
HBA
3
HBD
100.6
PSA (Ų)
0.21
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25N5O3
MW 479.54
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.48

Activity Summary

IC50 2 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 5.76 5.76 1750.0 1
L02
CHEMBL4296457
 IC50 5.01 5.01 9850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 1750.0 nM 5.76 Antiproliferative activity against human SMMC-7721 cells assessed as reduction i... 32717483
L02 IC50 = 9850.0 nM 5.01 Cytotoxicity against human L02 cells assessed as reduction in cell viability inc... 32717483

Literature References

PubMed DOI Target Context # Activities
32717483 10.1016/j.ejmech.2020.112608 HepG2 1
32717483 10.1016/j.ejmech.2020.112608 QGY-7703 1
32717483 10.1016/j.ejmech.2020.112608 SMMC-7721 1
32717483 10.1016/j.ejmech.2020.112608 L02 1

Data from ChEMBL 36 via Core Engine