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Compound Detail

CHEMBL4473104

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O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc(F)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4473104
Phase Preclinical
Structure Type MOL
InChI Key FUSPGJANIKPBFV-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

315.2
MW (Da)
3.68
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.85
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 C14H9F4NO3
MW 315.22
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.49

Activity Summary

IC50 4 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KG-1
CHEMBL612264
 IC50 6.11 6.11 780.0 1
Jurkat
CHEMBL397
 IC50 6.09 6.09 810.0 1
HL-60
CHEMBL383
 IC50 6.07 6.07 850.0 1
NALM-6
CHEMBL614187
 IC50 5.92 5.92 1210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KG-1 IC50 = 780.0 nM 6.11 Cytotoxicity against human KG1 cells incubated for 3 days by CellTiter-Glo lumin... 31253529
Jurkat IC50 = 810.0 nM 6.09 Cytotoxicity against human Jurkat cells incubated for 3 days by CellTiter-Glo lu... 31253529
HL-60 IC50 = 850.0 nM 6.07 Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi... 31253529
NALM-6 IC50 = 1210.0 nM 5.92 Cytotoxicity against human NALM6 cells incubated for 3 days by CellTiter-Glo lum... 31253529

Literature References

PubMed DOI Target Context # Activities
31253529 10.1016/j.bmcl.2019.06.023 HL-60 1
31253529 10.1016/j.bmcl.2019.06.023 KG-1 1
31253529 10.1016/j.bmcl.2019.06.023 Jurkat 1
31253529 10.1016/j.bmcl.2019.06.023 NALM-6 1

Data from ChEMBL 36 via Core Engine