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Compound Detail

CHEMBL3586055

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O=C(Nc1ccc(-c2cccnc2)cc1)Nc1ccc(F)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3586055
Phase Preclinical
Structure Type MOL
InChI Key PFXALHYSFWFDLK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

325.3
MW (Da)
4.67
ALogP
2
HBA
2
HBD
54.0
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 C18H13F2N3O
MW 325.32
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.91

Activity Summary

IC50 2 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.09 6.09 810.0 1
SMMC-7721
CHEMBL613831
 IC50 5.71 5.71 1970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 810.0 nM 6.09 Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs... 25982075
SMMC-7721 IC50 = 1970.0 nM 5.71 Cytotoxicity against human SMMC7721 cells assessed as growth inhibition after 48... 25982075

Literature References

PubMed DOI Target Context # Activities
25982075 10.1016/j.bmc.2015.04.071 Vascular endothelial growth factor receptor 2 1
25982075 10.1016/j.bmc.2015.04.071 A549 1
25982075 10.1016/j.bmc.2015.04.071 SMMC-7721 1

Data from ChEMBL 36 via Core Engine