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Compound Detail

CHEMBL3586053

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O=C(Nc1ccc(-c2cccnc2)cc1)Nc1cc(OC(F)(F)F)ccc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3586053
Phase Preclinical
Structure Type MOL
InChI Key USBFTJRTPLKIQE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

452.2
MW (Da)
6.05
ALogP
3
HBA
2
HBD
63.2
PSA (Ų)
0.51
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13BrF3N3O2
MW 452.23
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.69

Activity Summary

IC50 2 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.97 4.97 10700.0 1
SMMC-7721
CHEMBL613831
 IC50 4.26 4.26 54290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 10700.0 nM 4.97 Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs... 25982075
SMMC-7721 IC50 = 54290.0 nM 4.26 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