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Compound Detail

CHEMBL4797746

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COc1cccc2c(Nc3ccc4[nH]c(C(=O)N/N=C/c5ccc(O)cc5)cc4c3)cc(C)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4797746
Phase Preclinical
Structure Type MOL
InChI Key PTDDABGJDOLQBU-RWPZCVJISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

465.5
MW (Da)
5.25
ALogP
6
HBA
4
HBD
111.6
PSA (Ų)
0.20
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23N5O3
MW 465.51
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.29

Activity Summary

IC50 2 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L02
CHEMBL4296457
 IC50 5.03 5.03 9310.0 1
QGY-7703
CHEMBL4296490
 IC50 4.85 4.85 14080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L02 IC50 = 9310.0 nM 5.03 Cytotoxicity against human L02 cells assessed as reduction in cell viability inc... 32717483
QGY-7703 IC50 = 14080.0 nM 4.85 Antiproliferative activity against human QGY-7703 cells assessed as reduction in... 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