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Compound Detail

CHEMBL4086050

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COc1ccc(/C=C/C(=O)/C=C/c2cn(Cc3ccc(OC(F)(F)F)cc3)c3ccccc23)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4086050
Phase Preclinical
Structure Type MOL
InChI Key YXRKKRAIDMDMRZ-ZPLWXOMKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

507.5
MW (Da)
6.90
ALogP
5
HBA
0
HBD
49.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H24F3NO4
MW 507.51
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.64

Activity Summary

IC50 2 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.3 4.3 50540.0 1
BT-549
CHEMBL614072
 IC50 4.3 4.3 50130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BT-549 IC50 = 50130.0 nM 4.3 Antiproliferative activity against human BT549 cells after 48 hrs by MTT assay 28038323
HeLa IC50 = 50540.0 nM 4.3 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 28038323

Literature References

PubMed DOI Target Context # Activities
28038323 10.1016/j.ejmech.2016.12.043 A549 1
28038323 10.1016/j.ejmech.2016.12.043 MDA-MB-231 1
28038323 10.1016/j.ejmech.2016.12.043 BT-549 1
28038323 10.1016/j.ejmech.2016.12.043 4T1 1
28038323 10.1016/j.ejmech.2016.12.043 PC-3 1
28038323 10.1016/j.ejmech.2016.12.043 DU-145 1
28038323 10.1016/j.ejmech.2016.12.043 HGC-27 1
28038323 10.1016/j.ejmech.2016.12.043 HeLa 1

Data from ChEMBL 36 via Core Engine