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Compound Detail

CHEMBL4086663

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C=C(c1ccc(OC)cc1)c1cc(C#N)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4086663
Phase Preclinical
Structure Type MOL
InChI Key NXQPEOJBNVLIDQ-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

286.3
MW (Da)
4.18
ALogP
3
HBA
0
HBD
45.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14N2O
MW 286.33
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.52

Activity Summary

IC50 6 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K-562R
CHEMBL4296447
 IC50 9.05 9.05 0.9 1
Unchecked
CHEMBL612545
 IC50 9.0 7.48 1.0 2
HCT-116
CHEMBL394
 IC50 8.8 8.8 1.6 1
K562
CHEMBL385
 IC50 8.05 8.05 9.0 1
A549
CHEMBL392
 IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K-562R IC50 = 0.9 nM 9.05 Cytotoxicity against human K562R cells assessed as decrease in cell growth after... 28166995
Unchecked IC50 = 1.0 nM 9.0 Cytotoxicity against human U87 cells assessed as decrease in cell growth after 7... 28166995
HCT-116 IC50 = 1.6 nM 8.8 Cytotoxicity against human HCT116 cells assessed as decrease in cell growth afte... 28166995
K562 IC50 = 9.0 nM 8.05 Cytotoxicity against human K562 cells assessed as decrease in cell growth after ... 28166995
A549 IC50 = 50.0 nM 7.3 Cytotoxicity against human A549 cells assessed as decrease in cell growth after ... 28166995
Unchecked IC50 = 1100.0 nM 5.96 Inhibition of sheep brain tubulin assembly by DAPI staining-based fluorimetric m... 28166995

Literature References

PubMed DOI Target Context # Activities
28166995 10.1016/j.ejmech.2016.11.012 Unchecked 2
28166995 10.1016/j.ejmech.2016.11.012 K562 1
28166995 10.1016/j.ejmech.2016.11.012 K-562R 1
28166995 10.1016/j.ejmech.2016.11.012 A549 1
28166995 10.1016/j.ejmech.2016.11.012 HCT-116 1

Data from ChEMBL 36 via Core Engine