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Compound Detail

CHEMBL4469077

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Cn1cc(-c2ccc(Cn3cc(-c4ccccc4F)nn3)cc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4469077
Phase Preclinical
Structure Type MOL
InChI Key WYMDWWZXERLYKQ-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
3.53
ALogP
5
HBA
0
HBD
48.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16FN5
MW 333.37
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -2.18

Activity Summary

IC50 9 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ephrin type-B receptor 4
CHEMBL5147
 IC50 9.8 9.8 0.2 1
Angiopoietin-1 receptor
CHEMBL4128
 IC50 8.57 8.57 2.7 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.5 8.5 3.2 1
A549
CHEMBL392
 IC50 5.92 5.92 1200.0 1
LoVo
CHEMBL614721
 IC50 5.88 5.88 1320.0 1
EA.hy 926
CHEMBL4296410
 IC50 5.72 5.72 1900.0 1
A-431
CHEMBL614069
 IC50 5.14 5.14 7290.0 1
MCF7
CHEMBL387
 IC50 4.81 4.81 15550.0 1
HeLa
CHEMBL399
 IC50 4.56 4.56 27800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ephrin type-B receptor 4 IC50 = 0.16 nM 9.8 Inhibition of EphB4 (unknown origin) after 1 hrs by ADP-Glo luminescence assay 30616052
Angiopoietin-1 receptor IC50 = 2.69 nM 8.57 Inhibition of Tie-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay 30616052
Vascular endothelial growth factor receptor 2 IC50 = 3.17 nM 8.5 Inhibition of VEGFR-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay 30616052
A549 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 30616052
LoVo IC50 = 1320.0 nM 5.88 Antiproliferative activity against human LoVo cells after 48 hrs by MTT assay 30616052
EA.hy 926 IC50 = 1900.0 nM 5.72 Antiproliferative activity against human EAhy926 cells assessed as reduction in ... 30616052
A-431 IC50 = 7290.0 nM 5.14 Antiproliferative activity against human A431 cells after 48 hrs by MTT assay 30616052
MCF7 IC50 = 15550.0 nM 4.81 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 30616052
HeLa IC50 = 27800.0 nM 4.56 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 30616052

Literature References

PubMed DOI Target Context # Activities
30616052 10.1016/j.ejmech.2018.12.067 EA.hy 926 2
30616052 10.1016/j.ejmech.2018.12.067 Vascular endothelial growth factor receptor 2 1
30616052 10.1016/j.ejmech.2018.12.067 Angiopoietin-1 receptor 1
30616052 10.1016/j.ejmech.2018.12.067 Ephrin type-B receptor 4 1
30616052 10.1016/j.ejmech.2018.12.067 MCF7 1
30616052 10.1016/j.ejmech.2018.12.067 A549 1
30616052 10.1016/j.ejmech.2018.12.067 A-431 1
30616052 10.1016/j.ejmech.2018.12.067 HeLa 1
30616052 10.1016/j.ejmech.2018.12.067 LoVo 1

Data from ChEMBL 36 via Core Engine