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Compound Detail

CHEMBL4782181

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COc1cccc(OC)c1/C=N/NC(=O)c1cc2cc(Nc3cc(C)nc4c(OC)cccc34)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4782181
Phase Preclinical
Structure Type MOL
InChI Key OGWCYPDDMSMXMG-OKCVXOCRSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

509.6
MW (Da)
5.56
ALogP
7
HBA
3
HBD
109.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27N5O4
MW 509.57
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.25

Activity Summary

IC50 3 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L02
CHEMBL4296457
 IC50 5.14 5.14 7310.0 1
HepG2
CHEMBL395
 IC50 5.12 5.12 7520.0 1
SMMC-7721
CHEMBL613831
 IC50 4.93 4.93 11690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L02 IC50 = 7310.0 nM 5.14 Cytotoxicity against human L02 cells assessed as reduction in cell viability inc... 32717483
HepG2 IC50 = 7520.0 nM 5.12 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 32717483
SMMC-7721 IC50 = 11690.0 nM 4.93 Antiproliferative activity against human SMMC-7721 cells assessed as reduction i... 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