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Compound Detail

CHEMBL4877074

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O=C1Nc2ccc(F)cc2/C1=C/c1ccc(-c2cn(-c3cccc(F)c3)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4877074
Phase Preclinical
Structure Type MOL
InChI Key CBMHJADAQLFESM-JMIUGGIZSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
4.71
ALogP
4
HBA
1
HBD
59.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H14F2N4O
MW 400.39
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.57

Activity Summary

IC50 3 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 5.09 5.09 8190.0 1
HUVEC
CHEMBL613979
 IC50 4.76 4.76 17250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 8190.0 nM 5.09 Antiproliferative activity against human MKN-45 cells assessed assessed as inhib... 33340911
HUVEC IC50 = 17250.0 nM 4.76 Cytotoxicity against HUVEC cells assessed as inhibition of cell proliferation in... 33340911

Literature References

PubMed DOI Target Context # Activities
33340911 10.1016/j.ejmech.2020.113083 Vascular endothelial growth factor receptor 2 1
33340911 10.1016/j.ejmech.2020.113083 HT-29 1
33340911 10.1016/j.ejmech.2020.113083 MKN-45 1
33340911 10.1016/j.ejmech.2020.113083 HUVEC 1

Data from ChEMBL 36 via Core Engine