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Compound Detail

CHEMBL4536685

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COc1ccc2c3ccnc(C)c3n(C(=O)c3ccccc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4536685
Phase Preclinical
Structure Type MOL
InChI Key PTRRXYDSBJAMLN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
4.20
ALogP
4
HBA
0
HBD
44.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16N2O2
MW 316.36
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.36

Activity Summary

IC50 2 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.55 5.55 2810.0 1
SGC-7901
CHEMBL614909
 IC50 5.11 5.11 7690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 2810.0 nM 5.55 Cytotoxicity against human A549 cells assessed as inhibition of cell growth afte... 27397495
SGC-7901 IC50 = 7690.0 nM 5.11 Cytotoxicity against human SGC7901 cells assessed as inhibition of cell growth a... 27397495

Literature References

PubMed DOI Target Context # Activities
27397495 10.1016/j.bmcl.2016.06.087 MCF7 1
27397495 10.1016/j.bmcl.2016.06.087 SGC-7901 1
27397495 10.1016/j.bmcl.2016.06.087 SMMC-7721 1
27397495 10.1016/j.bmcl.2016.06.087 A549 1

Data from ChEMBL 36 via Core Engine