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Compound Detail

CHEMBL4788874

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COc1cccc2c(Nc3ccc4[nH]c(C(=O)N/N=C/c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4c3)cc(C)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4788874
Phase Preclinical
Structure Type MOL
InChI Key KMHLYACZICEBAX-ODNPBWNPSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

577.7
MW (Da)
7.84
ALogP
6
HBA
4
HBD
111.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H39N5O3
MW 577.73
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -1.11

Activity Summary

IC50 3 meas. best 5.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L02
CHEMBL4296457
 IC50 5.45 5.45 3540.0 1
QGY-7703
CHEMBL4296490
 IC50 5.4 5.4 4020.0 1
HepG2
CHEMBL395
 IC50 5.13 5.13 7450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L02 IC50 = 3540.0 nM 5.45 Cytotoxicity against human L02 cells assessed as reduction in cell viability inc... 32717483
QGY-7703 IC50 = 4020.0 nM 5.4 Antiproliferative activity against human QGY-7703 cells assessed as reduction in... 32717483
HepG2 IC50 = 7450.0 nM 5.13 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 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