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Compound Detail

CHEMBL3586062

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CC(C)(C)C(=O)Nc1ccc(-c2ccc(NC(=O)Nc3cc(OC(F)(F)F)ccc3Br)cc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3586062
Phase Preclinical
Structure Type MOL
InChI Key KPSDTOVNXIISJC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

551.4
MW (Da)
7.04
ALogP
4
HBA
3
HBD
92.3
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22BrF3N4O3
MW 551.36
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.56

Activity Summary

IC50 2 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 6.08 6.08 830.0 1
A549
CHEMBL392
 IC50 5.15 5.15 7040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 830.0 nM 6.08 Cytotoxicity against human SMMC7721 cells assessed as growth inhibition after 48... 25982075
A549 IC50 = 7040.0 nM 5.15 Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs... 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